scholarly journals Crystal structure of dimethyl 5-(4-ethylphenyl)-4-[(4-ethylphenyl)ethynyl]-6,11-diphenyl-1,3,6,11-tetrahydro-2H-6,11-epoxycyclopenta[a]anthracene-2,2-dicarboxylate

2020 ◽  
Vol 76 (6) ◽  
pp. 954-957
Author(s):  
Xiang-Zhen Meng ◽  
Dong Cheng
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Fused Ring ◽  
Fused Ring System

In the central fused ring system of the title compound, C51H42O5, all of the five-membered rings are in an envelope conformation. The dihedral angle between the two benzene rings in the fused ring system is 74.66 (7)°. In the crystal, molecules are linked by C—H...π interactions, forming a layer parallel to the ab plane. Each molecule acts as a double donor as well as a double acceptor of the C—H...π interactions. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (61.4%) and C...H/H...C (25.3%) contacts.

scholarly journals Crystal structure of 1,5-diethyl-3′,5′-diphenyl-1,5-dihydro-3′H-spiro[pyrazolo[3,4-d]pyrimidine-4,2′-[1,3,4]thiadiazole]

2015 ◽  
Vol 71 (10) ◽  
pp. o769-o770 ◽  
Author(s):  
Mohammed El Fal ◽  
Youssef Ramli ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Ring System ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Compound C ◽  
Fused Ring ◽  
Phenyl Rings ◽  
Thiadiazole Ring ◽  
Fused Ring System

In the title compound, C22H22N6S, the pyrazolo[3,4-d]pyrimidine rings system is almost planar, with the r.m.s. deviation for the fitted atoms being 0.011 Å. The two phenyl groups linked to the thiadiazole ring are nearly perpendicular to the fused-ring system as indicated by the dihedral angles of 86.93 (10) and 83.35 (11)°. However, the phenyl rings are almost coplanar with the thiadiazole ring (r.m.s. deviation = 0.015 Å), forming dihedral angles of 10.44 (11) and 10.06 (12)°. In the crystal, molecules are connected into a supramolecular layer in theacplaneviaC—H...π interactions.

scholarly journals 3,6-Dimethyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazol-4-one

2012 ◽  
Vol 68 (4) ◽  
pp. o1120-o1120
Author(s):  
Abdullah M. Asiri ◽  
Hassan M. Faidallah ◽  
Salem A. Hameed ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Title Compound ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
Fused Ring ◽  
Fused Ring System

The title compound, C14H12N2O2, is almost planar with an r.m.s. deviation for all non-H atoms of 0.038 Å. The observed planarity is rationalized in terms of a close intramolecular C—H...O interaction. Supramolecular layers, two molecules thick and with a step topology, are formed in the crystal packingviaC—H...O contacts involving the carbonyl O atom, which accepts two such bonds, and π–π interactions between the components of the fused ring system and the phenyl ring of inversion-related molecules [centroid–centroid distances = 3.6819 (13) and 3.6759 (12) Å].

scholarly journals Crystal structure of bergapten: a photomutagenic and photobiologically active furanocoumarin

2016 ◽  
Vol 72 (8) ◽  
pp. 1194-1196 ◽  
Author(s):  
A. K. Bauri ◽  
Sabine Foro ◽  
Quynh Nguyen Nhu Do
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Fused Ring ◽  
Fused Ring System

The title compound, C12H8O4, is a furanocoumarin [systematic name: 4-methoxy-7H-furo[3,2-g]chromen-7-one], which was isolated from the Indian herbT. stictocarpum. The molecule is almost planar with an r.m.s. deviation of 0.024 Å for the hetero atoms of the fused-ring system. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming a three-dimensional framework. There are offset π–π interactions present involving the coumarin moieties stacking along thea-axis direction [shortest inter-centroid distance = 3.717 (3) Å].

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-{2,2-dichloro-1-[(E)-2-(4-methylphenyl)diazen-1-yl]ethenyl}-N,N-dimethylaniline

2020 ◽  
Vol 76 (7) ◽  
pp. 1122-1125
Author(s):  
Kadriye Özkaraca ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Gulnar T. Suleymanova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Two Dimensional ◽  
Compound C ◽  
Benzene Rings

In the tile compound, C17H17Cl2N3, the dihedral angle between the benzene rings is 62.73 (9)°. In the crystal, there are no classical hydrogen bonds. Molecules are linked by a pair of C—Cl...π interactions, forming an inversion dimer. A short intermolecular HL...HL contact [Cl...Cl = 3.2555 (9) Å] links the dimers, forming a ribbon along the c-axis direction. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H...H (45.4%), Cl...H/H...Cl (21.0%) and C...H/H...C (19.0%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2019 ◽  
Vol 75 (10) ◽  
pp. 1531-1535
Author(s):  
Abdullah Aydin ◽  
Sevim Turktekin Celikesir ◽  
Mehmet Akkurt ◽  
Merve Saylam ◽  
Varol Pabuccuoglu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Stacking Interactions ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N—H...O and N—H...N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C—H...O hydrogen bonds link the molecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C—H...π and π–π-stacking interactions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H...H (39.3%), C...H/H...C (18.0%), O...H/H...O (15.6) and S...H/H...S (10.2%) interactions.

scholarly journals 1-Benzyl-5-bromoindoline-2,3-dione

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Yassine Kharbach ◽  
Youssef Kandri Rodi ◽  
Catherine Renard ◽  
El Mokhtar Essassi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Ring System ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
Compound C ◽  
Centroid Distance ◽  
Fused Ring ◽  
Common Plane ◽  
The Mean ◽  
Fused Ring System

In the title compound, C15H10BrNO2, the indoline ring system, the two ketone O atoms and the Br atom lie in a common plane, with the largest deviation from the mean plane being 0.073 (1) Å for the Br atom. The fused-ring system is nearly perpendicular to the benzyl ring, as indicated by the dihedral angle between them of 74.58 (10)°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds and by π–π interactions [inter-centroid distance = 3.625 (2) Å], forming a two-dimensional structure.

scholarly journals Crystal structure of 4-(6-bromo-4-oxo-4H-chromen-3-yl)-2-methylamino-3-nitropyrano[3,2-c]chromen-5(4H)-one chloroform monosolvate

2015 ◽  
Vol 71 (9) ◽  
pp. o648-o649
Author(s):  
Rajamani Raja ◽  
Subramani Kandhasamy ◽  
Paramasivam T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Ring System ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Fused Ring ◽  
Cl Atoms ◽  
Fused Ring System

In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromochromene system as the flap [deviation = 0.291 (3) Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032 Å) and the bromochromene ring system (r.m.s. deviation = 0.027 Å) is 87.56 (9)°. An intramolecular N—H...O hydrogen bond closes anS(6) ring. The Cl atoms of the solvent molecule are disordered over two sets of sites in a 0.515 (6):0.485 (6) ratio. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generateR22(12) loops. The packing also features C—H...O and very weak π–π [centroid–centroid separation = 3.960 (2) Å] interactions, which link the dimers into a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Crystal structure of 3-(4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacen-3-yl)propanoic acid

2017 ◽  
Vol 73 (12) ◽  
pp. 1974-1976
Author(s):  
Takuma Kato ◽  
Mitsunobu Doi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Acid Group ◽  
Ring System ◽  
Maximum Deviation ◽  
Compound C ◽  
Boron Dipyrromethene ◽  
Fused Ring ◽  
The Mean ◽  
Fused Ring System

The crystal structure of the title compound, C14H15BF2N2O2, which comprises a boron–dipyrromethene (BODIPY) backbone and a propionic acid group, has been determined at 100 K. The BODIPY fused-ring system is nearly planar, with a maximum deviation from the mean plane of 0.032 (2) Å. In the crystal, pairs of O—H...O hydrogen bonds connect the molecules, forming inversion dimers. The dimers are linkedviaC—H...O hydrogen bonds, forming a tape along theaaxis. The tapes are stacked along thecaxis through C—H...F hydrogen bonds and π–π interactions.

scholarly journals Crystal structure of 2-(1,3,7,9-tetramethyl-2,4,6,8-tetraoxo-1,2,3,4,6,7,8,9-octahydropyrido[2,3-d:6,5-d′]dipyrimidin-5-yl)benzamide dimethylformamide hemisolvate

2014 ◽  
Vol 70 (10) ◽  
pp. 213-215
Author(s):  
Armen Ayvazyan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Crystal Symmetry ◽  
Compound C ◽  
Tetragonal Crystal ◽  
Fused Ring ◽  
Fused Ring System

The title compound, C20H18N6O5·0.5C3H7NO, crystallized as a dimethylformamide (DMF) solvate. In the main molecule, the dihedral angle between the pyridodipyrimidine fused-ring system and the benzamide substituent is 82.26 (11)°. In the crystal, the benzamide molecules are linked by N—H...O hydrogen bonds to generate tetramers with an approximate square-prismatic shape, which appears to correlate with the tetragonal crystal symmetry. The DMF molecule is disordered about a crystallographic twofold axis and accepts a C—H...O interaction from the benzamide molecule.

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