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1-(Morpholin-4-yl)-4-(2-nitro-phen-yl)spiro-[azetidine-3,9'-xanthen]-2-one
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık
In the title compound, C22H21N3O5, the ?-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.010 (1) Å] and makes dihedral angles of 69.22 (5), 55.32 (5) and 89.42 (4)° with the least-squares planes formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the xanthene ring system, respectively. In the crystal, C-H?O hydrogen-bond contacts connect neighbouring mol-ecules into infinite zigzag chains running parallel to the b axis.
1-[3-(Morpholin-4-yl)prop-yl]-3-[(naph-tha-len-2-yl)oxy]-4-(3-nitro-phen-yl)azeti-din-2-one
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık
In the title compound, C26H27N3O5, the ?-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.011?(3)?Å]. The mean plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the naphthalene ring system form dihedral angles of 72.85?(17), 87.46?(15) and 65.96?(11)°, respectively, with the ?-lactam ring. In the crystal, molecules are linked via C—H?O hydrogen bonds, forming inversion dimers with R 2 2(8).
3-(2,4-Di-chloro-phen-oxy)-1-(4-meth-oxy-benz-yl)-4-(4-nitro-phen-yl)azetidin-2-one
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık
The ?-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019?(2)?Å for the N atom] and its mean plane makes dihedral angles of 56.86?(15), 68.83?(15) and 83.75?(15)° with the dichloro-, nitro- and methoxy-substituted benzene rings, respectively. In the crystal, molecules are linked by pairs of C—H?O hydrogen bonds, forming inversion dimers with R 2 2(10) loops. The dimers are linked by further C—H?O hydrogen bonds, forming sheets lying parallel to (001). The molecular packing is further stabilized by C—H?? interactions.
Bazı Üriner Sistem Taşlarının X-Işını Toz Kırınım Yöntemi ile Nitel Analizi
(2019) Güvenç, Atiye Atifet; Atioğlu, Zeliha; Akkurt, Mehmet
Ege Üniversitesi Tıp Fakültesi Hastanesinde yatan 12 farklı hastadan alınanüriner sistem taşlarının X-ışını toz kırınım yöntemi ile nitel analizleri yapıldı. Agathavanda öğütülen numunelerin toz kırınım desenleri Bruker AxsDS Advence modeldifraktometre CuK radyasyonu kullanılarak elde edildi. EVA programı kullanılarakdifraksiyon desenleri üzerinde fiziksel ve geometrik faktör düzeltmeleri yapıldı. Tozkırınım desenlerinden elde edilen pik verileri Hanawalt metoduna göredeğerlendirildi ve örneklerin yapılarına giren maddeler nitel olarak tayin edildi.Analiz sonucunda ağırlıklı olarak numunelerde uric acid, whewellite, weddelitebileşiklerine rastlandı. Bu çalışmayla üriner sistem rahatsızlıklarına sebep olantaşların X-ışını toz kırınım yöntemi ile içeriklerinin saptanabileceği gözlemlendi.
Crystal structure and Hirshfeld analysis of di-tert-butyl 2, 2?-[(ethylazanediyl) bis (methylene)] bis (1H-pyrrole-1-carboxylate)
(2020) Kvyatkovskaya, Elizaveta A; Atioğlu, Zeliha; Akkurt, Mehmet; Epifanova, Polina P; Valchuk, Karina S; Khrustalev, Victor N.; Bhattarai, Ajaya
The title compound, C22H33N3O4, crystallizes in the triclinic space group P\overline{1} with two molecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002?Å) and they form a dihedral angle of 81.24?(10)° with each other. The crystal packing is stabilized by C—H?? interactions and ?–? stacking interactions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H?H (74.3%), C?H/H?C (11.5%) and O?H/H?O (9.1%) contacts.
Crystal structure and Hirshfeld surface analysis of (2E)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
(2019) Atioğlu, Zeliha; Bindya, S.; Akkurt, Mehmet; Kumar, C. S. Chidan
In the title compound, C15H10BrFO, the molecular structure consists of a 3-bromophenyl ring and a 4-fluorophenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90?(15)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, molecules are linked by C—H?? interactions between the bromophenyl and fluorophenyl rings of molecules, resulting in a two-dimensional layered structure parallel to the ab plane. The molecular packing is stabilized by weak Br?H and F?H contacts, one of which is on the one side of each layer, and the second is on the other. The intermolecular interactions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl?H/H?Cl (20.8%), followed by C?H/H?C (31.1%), H?H (21.7%), Br?H/H?Br (14.2%), F?H/H?F (9.8%), O?H/H?O (9.7%).
Crystal structure and Hirshfeld surface analysis of (2E)-3-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
(2018) Sheshadri, S. N.; Atioğlu, Zeliha; Akkurt, Mehmet; Kumar, C. S. Chidan; Quah, Ching Kheng; Siddaraju, B. P.; Veeraiah, M. K.
In title compound, C17H15ClO3, the dihedral angle between the benzene and chlorophenyl rings is 18.46?(7)°. In the crystal, molecules are linked by C—H...O hydrogen contacts, enclosing an R22(14) ring motif, and by a further C—H...O hydrogen contact, forming a two-dimensional supramolecular structure extending along the direction parallel to the ac plane. Hirshfeld surface analysis shows that van der Waals interactions constitute the major contribution to the intermolecular interactions, with H...H contacts accounting for 36.2% of the surface.
Crystal structure and Hirshfeld surface analysis of (2Z)-N, N-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene) acetamide
(2021) Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Niyazova, AA; Mlowe, Sixberth
In the title compound, C16H12F5N3O, the dihedral angle between the aromatic rings is 31.84?(8)°. In the crystal, the molecules are linked into dimers possessing crystallographic twofold symmetry by pairwise N—H?O hydrogen bonds and weak C—H?O hydrogen bonds and aromatic ?–? stacking interactions link the dimers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from F?H/H?F (41.1%), H?H (21.8%), C?H/H?C (9.7%) C?C (7.1%) and O?H/H?O (7.1%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.
Crystal structure and Hirshfeld surface analysis of (3a SR,6 RS,6a SR,7 RS,11b SR,11c RS)-2,2-dibenzyl-2,3,6a,11c-tetra-hydro-1 H,6 H,7 H-3a,6:7,11b-di-epoxy-dibenzo[ de, h]isoquinolin-2-ium tri-fluoro-methane-sulfonate
(2021) Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Mlowe, Sixberth
In the cation of the title salt, C30H28NO2 + CF3O3S , the four tetrahydrofuran rings adopt envelope conformations. In the crystal, pairs of cations are linked by dimeric C—H O hydrogen bonds, forming two R2 2(6) ring motifs parallel to the (001) plane. The cations and anions are connected by further C—H O hydrogen bonds, forming a three-dimensional network structure. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H H (47.6%), C H/H C (20.6%), O H/H O (18.0%) and F H/H F (9.9%) interactions.
Crystal structure and Hirshfeld surface analysis of (3aR, 4S, 7S, 7aS)-4, 5, 6, 7, 8, 8-hexachloro-2-{6-[(3aR, 4R, 7R, 7aS)-4, 5, 6, 7, 8, 8-hexachloro-1, 3-dioxo-1, 3, 3a, 4 …
(2021) Alikhanova, Al; Atioğlu, Zeliha; Akkurt, Mehmet; Mlowe, Sixberth
The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of ?169.86?(15)° about this central bond of the alkyl bridge. The pyrrolidine ring is essentially planar [max. deviation = 0.014?(1)?Å]. The cyclohexane ring has a boat conformation, while both cyclopentane rings adopt an envelope conformation. In the crystal structure, molecules are linked by intermolecular C—H?O, C—H?Cl and C—Cl?? interactions, and short intermolecular Cl?O and Cl?Cl contacts, forming a three-dimensional network.
Crystal structure and Hirshfeld surface analysis of (3Z)-7-methoxy-3-(2-phenylhydrazinylidene)-1-benzofuran-2(3H)-one
(2021) Atioğlu, Zeliha; Akkurt, Mehmet; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Askerov, Rizvan K.; Mlowe, Sixberth
In the title compound, C15H12N2O3, pairs of molecules are linked into dimers by N—H?O hydrogen bonds, forming an R22(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through ?–? stacking interactions between the centroids of the benzene and furan rings of their 2,3-dihydro-1-benzofuran ring systems. Furthermore, there exists a C—H?? interaction that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H?H (40.7%), O?H/H?O (24.7%), C?H/H?C (16.1%) and C?C (8.8%).
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-2- (4-methoxyphenyl)diazene
(2021) Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Qacar, Ayten M.; Askerov, Rizvan K.; Bhattarai, Ajaya
The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar molecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2) , respectively. The crystal structure features short C—H Cl and C—H O contacts and C—H and van der Waals interactions. The title compound was refined as a two-component nonmerohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and twodimensional fingerprint plots show that H H (38.2% for molecule A; 36.0% for molecule B), Cl H/H Cl (24.6% for molecule A; 26.7% for molecule B) and C H/H C (20.0% for molecule A; 20.2% for molecule B) interactions are the most important contributors to the crystal packing.
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene
(2019) Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Suleymanova, Gulnar T.; Bagirova,Khanim N.; Toze, A. A. Flavien
In the title compound, C14H8Cl2FN3O2, the 4-fluorophenyl ring and the nitro-substituted benzene ring form a dihedral angle of 63.29?(8)°. In the crystal, molecules are linked by C—H?O hydrogen bonds into chains running parallel to the c axis. The crystal packing is further stabilized by C—Cl??, C—F?? and N—O?? interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H?O/O?H (15.5%), H?H (15.3%), Cl?H/H?Cl (13.8%), C?H/H?C (9.5%) and F?H/H?F (8.2%) interactions.
Crystal structure and Hirshfeld surface analysis of (E)-2-[2-(2-amino-1-cyano-2-oxoethylidene)hydrazin-1-yl]benzoic acid N,N-dimethylformamide monosolvate
(2023) Hajiyeva, Sevinc R; Huseynov, Fatali E; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C10H8N4O3·C3H7NO, the asymmetric unit contains two crystallographically independent molecules A and B, each of which has one DMF solvate molecule. Molecules A and B both feature intramolecular N—H?O hydrogen bonds, forming S(6) ring motifs and consolidating the molecular configuration. In the crystal, N—H?O and O—H?O hydrogen bonds connect molecules A and B, forming R22(8) ring motifs. Weak C—H?O interactions link the molecules, forming layers parallel to the (\overline{2}12) plane. The DMF solvent molecules are also connected to the main molecules (A and B) by N—H?O hydrogen bonds. ?–? stacking interactions [centroid-to-centroid distance = 3.8702?(17)?Å] between the layers also increase the stability of the molecular structure in the third dimension. According to the Hirshfeld surface study, O?H/H?O interactions are the most significant contributors to the …
Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chlorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
(2019) Murthy, T. N. Sanjeeva; Atioğlu, Zeliha; Akkurt, Mehmet; Veeraiah, M. K.; Quah, Ching Kheng; Kumar, C. S. Chidan; Siddaraju, B. P.
The molecular structure of the title compound, C13H7Cl3OS, consists of a 2,5- dichlorothiophene ring and a 2-chlorophenyl ring linked via a prop-2-en-1-one spacer. The dihedral angle between the 2,5-dichlorothiophene and 2-chlorophenyl rings is 9.69?(12)°. The molecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. The molecular conformation is stabilized by two intramolecular C—H?Cl contacts and one intramolecular C—H?O contact, forming S(5)S(5)S(6) ring motifs. In the crystal, the molecules are linked along the a-axis direction through van der Waals forces and along the b axis by face-to-face ?-stacking between the thiophene rings and between the benzene rings of neighbouring molecules, forming corrugated sheets lying parallel to the bc plane. The intermolecular interactions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Cl?H/ H?Cl (28.6%), followed by C?H/H?C (11.9%), C?C (11.1%), H?H (11.0%), Cl?Cl (8.1%), O?H/H?O (8.0%) and S?H/H?S (6.6%).
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthia-zolidin-2-iminium bromide
(2019) Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Duruskari, Gulnara Sh.; Toze, A. A. Flavien; Huseynova, Afet T.
In the cation of the title salt, C16H15FN3S+·Br?, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503?(4):0.497?(4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51?(14), 48.6?(3) and 76.5?(3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (44.3%), Br...H/H...Br (16.8%), C...H/H...C (13.9%), F...H/H...F (10.3%) and S...H/H...S (3.8%) interactions.
Crystal structure and Hirshfeld surface analysis of (E)-4-({2,2-dichloro-1-[4-(dimethylamino)phenyl]ethenyl}diazenyl)benzonitrile
(2021) Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Suleymanova, Gulnar T.; Babayeva, Gulnare V.; Mlowe, Sixberth
In the title compound, C17H14Cl2N4, the dihedral angle between the aromatic rings is 50.09?(9)°. The central –N=N– unit shows an E configuration. In the crystal, C—H?N interactions, C—Cl?? and ?–? stacking interactions [centroid-to-centroid distance = 3.7719?(14)?Å] link the molecules, forming molecular layers approximately parallel to the (002) plane. Additional weak van der Waals interactions between the layers consolidate the three-dimensional packing. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H?H (33.6%), N?H/ H?N (17.2%), Cl?H/H?Cl (14.1%) and C?H/H?C (14.1%) contacts.
Crystal structure and Hirshfeld surface analysis of 1, 3-bis {2, 2-dichloro-1-[(E)-phenyldiazenyl] ethenyl} benzene
(2021) Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Ahmadova, Nigar E.; Askerov, Rizvan K.; Bhattarai, Ajaya
In the molecule of the title compound, C22H14Cl4N4, the central benzene ring makes dihedral angles of 77.03?(9) and 81.42?(9)° with the two approximately planar 2,2-dichloro-1-[(E)-phenyldiazenyl]vinyl groups. In the crystal, molecules are linked by C—H??, C—Cl??, Cl?Cl and Cl?H interactions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H?H (30.4%), C?H/H?C (20.4%), Cl?H/H?Cl (19.4%), Cl?Cl (7.8%) and Cl?C/C?Cl (7.3%) interactions.
Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate
(2023) Mammadova,Gunay Z; Yakovleva, Elizaveta D; Erokhin, Pavel P; Grigoriev, Mikhail S; Atioğlu, Zeliha; Azizova, Asmet N; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C22H19NO5S·C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O—H?O hydrogen bonds between the main compound and solvent molecules. In addition, intramolecular C—H?O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C—H?O hydrogen bonds, forming dimers with a R22(8) motif. These dimers form a three-dimensional network through O—H?O, O—H?S and C—H?O hydrogen bonds with each other directly and through solvent molecules. In addition, weak ?–? stacking interactions [centroid-to-centroid distances = 3.9937?(10) and 3.9936?(10)?Å, slippages of 2.034 and 1.681?Å] are observed. The intermolecular contacts were quantified using Hirshfeld surface analysis and two …
Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-N,N-bis{[(1RS,4SR)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide
(2021) Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z; Bhattarai, Ajaya
In the title compound, C24H18Cl3NO3, the tetrahydrofuran rings adopt envelope conformations. In the crystal, C-H center dot center dot center dot O hydrogen bonds connect molecules, generating layers parallel to the (001) plane. These layers are connected along the c-axis direction by C-H center dot center dot center dot pi interactions. The packing is further stabilized by interlayer van der Waals and interhalogen interactions. The most important contributions to the surface contacts are from H center dot center dot center dot H (36.8%), Cl center dot center dot center dot H/H center dot center dot center dot Cl (26.6%), C center dot center dot center dot H/H center dot center dot center dot C (18.8%) and O center dot center dot center dot H/H center dot center dot center dot O (11.3%) interactions, as concluded from a Hirshfeld surface analysis.