scholarly journals 3-Benzoyl-7-methoxy-2H-chromen-2-one

IUCrData ◽  
2017 ◽  
Vol 2 (3) ◽  
Author(s):  
Weijie Li ◽  
Yongmei Xiao ◽  
Jinwei Yuan ◽  
Liangru Yang ◽  
Pu Mao
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Coumarin Ring

In the title compound, C17H12O4, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.018 Å) and the phenyl ring is 55.96 (8)°. In the crystal, weak C—H...O interactions connect the molecules into a three-dimensional network and aromatic π–π stacking interactions are also observed [shortest centroid–centroid separation = 3.6692 (9) Å].

scholarly journals Dimethyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)phosphonate

IUCrData ◽  
2017 ◽  
Vol 2 (8) ◽  
Author(s):  
Yunfei Li ◽  
Yongmei Xiao ◽  
Xinchi Zhang ◽  
Liangru Yang ◽  
Jinwei Yuan ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Stacking Interactions ◽  
Phosphonate Group ◽  
Compound C ◽  
Π Stacking ◽  
Methoxy Groups ◽  
Coumarin Ring

In the title compound, C12H13O6P, the coumarin ring system is essentially planar [dihedral angle between the rings = 1.32 (16)°] and the methoxy groups and double-bonded O atom of the phosphonate group are disordered over two sets of sites [occupancy ratio 0.537 (2):0.463 (2)]. In the crystal, C—H...O hydrogen bonds involving the disordered phosphonate O atom as acceptor occur, which generate [100] chains. Weak C—H...O and aromatic π–π stacking interactions [minimum centroid–centroid separation = 3.713 (2) Å] are also observed.

scholarly journals 2,5-Dimethylphenyl quinoline-2-carboxylate

2014 ◽  
Vol 70 (2) ◽  
pp. o147-o147 ◽  
Author(s):  
E. Fazal ◽  
Manpreet Kaur ◽  
Jerry P. Jasinski ◽  
S. Nagarajan ◽  
B. S. Sudha
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Stacking Interactions ◽  
Carboxylate Group ◽  
Quinoline Ring ◽  
Compound C ◽  
Π Stacking ◽  
The Mean

In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 78.8 (1)°. The mean plane of the carboxylate group is twisted from the mean planes of the quinoline ring system and phenyl ring by 1.5 (9) and 77.6 (4)°, respectively. In the crystal, molecules are linked by weak C—H...O interactions, generatingC(8) chains along [001]. Weak π–π stacking interactions are also observed [centroid–centroid separation = 3.6238 (12) Å].

scholarly journals Ethyl 2-amino-4-(3-nitrophenyl)-4H-1-benzothieno[3,2-b]pyran-3-carboxylate

2014 ◽  
Vol 70 (5) ◽  
pp. o587-o587 ◽  
Author(s):  
Mohamed Bakhouch ◽  
Ghali Al Houari ◽  
Mohamed El Yazidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network

The molecule of the title compound, C20H16N2O5S, is built up by one fused five-membered and two fused six-membered rings linked to ethoxycarbonyl and 3-nitrophenyl groups. The benzothienopyran ring system is nearly planar (r.m.s deviation = 0.0392 Å) and forms a dihedral angle of 86.90 (6)° with the aromatic ring of the nitrobenzene group. In the crystal, molecules are linked by N—H...O hydrogen bonds and by π–π interactions between the phenyl ring and the six-membered heterocyle [intercentroid distance = 3.5819 (8) Å], forming a three-dimensional network.

scholarly journals tert-Butyl 3-amino-5-bromo-1H-indazole-1-carboxylate

IUCrData ◽  
2021 ◽  
Vol 6 (7) ◽  
Author(s):  
Aravazhi Amalan Thiruvalluvar ◽  
Raviraj Kusanur ◽  
Makuteswaran Sridharan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Tert Butyl ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Benzene Rings

In the title compound, C12H14BrN3O2, the pyrazole and benzene rings are nearly co-planar with a dihedral angle between the rings of 2.36 (5)°. In the crystal, inversion dimers linked by pairwise N—H...N hydrogen bonds generate R 2 2(8) loops. The dimers are linked into a three-dimensional network by weak aromatic π–π stacking interactions [centroid–centroid separation = 3.7394 (6) Å] and C—H...O and C—H...Br hydrogen bonds.

scholarly journals 1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethan-1-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2562-o2562 ◽  
Author(s):  
Sammer Yousuf ◽  
Sarosh Iqbal ◽  
Nida Ambreen ◽  
Khalid M. Khan
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C15H14O4S, the dihedral angle between the benzene and phenyl rings is 88.74 (10)°. In the crystal, molecules are linked into a three-dimensional network by C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distances = 3.6092 (13)–3.8651 (13) Å].

scholarly journals 1-Benzyl-1H-benzotriazole

2012 ◽  
Vol 68 (4) ◽  
pp. o1132-o1132 ◽  
Author(s):  
P. Selvarathy Grace ◽  
Samuel Robinson Jebas ◽  
B. Ravindran Durai Nayagam ◽  
Dieter Schollmeyer
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Ring System ◽  
Maximum Deviation ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

In the title compound, C13H11N3, the benzotriazole ring system is essentially planar, with a maximum deviation of 0.0173 (18) Å, and forms a dihedral angle of 75.08 (8)Å with the phenyl ring. In the crystal, pairs of weak C—H...N hydrogen bonds form inversion dimers. In addition, there are weak C—H...π(arene) interactions and weak π–π stacking interactions, with a centroid–centroid distance of 3.673 (11) Å.

scholarly journals 3-Benzoyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Yi Cao ◽  
Wenpeng Mai ◽  
Jinwei Yuan
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Compound C ◽  
Dimensional Network ◽  
Benzoyl Group ◽  
Coumarin Ring

In the title compound, C19H14O5, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.026 Å) and the pendant benzoyl group is 81.91 (7)°. In the crystal, weak C—H...O interactions link the molecules into a three-dimensional network.

scholarly journals 1-(3-Phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

IUCrData ◽  
2017 ◽  
Vol 2 (2) ◽  
Author(s):  
Joseph Tene Ghomsi Nathan ◽  
Noureddine Hamou Ahabchane ◽  
Nada Kheira Sebbar ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Pyrazole Ring ◽  
Compound C ◽  
Π Stacking ◽  
Dimensional Network ◽  
The Mean

In the title compound, C17H12N4O2, the mean plane of the pyrazole ring is nearly perpendicular to that of the tetrahydroquinoxalinedione moiety [dihedral angle = 86.92 (7)°]. The phenyl ring is disordered over two orientations in a 0.556 (4):0.444 (4) ratio. In the crystal, molecules are connected by bifurcated N—H...(N,O) and N—H...(O,O) hydrogen bonds, generating (100) sheets. Aromatic π–π stacking [shortest centroid–centroid separation = 3.5307 (8) Å] links the sheets into a three-dimensional network. A short N...O contact [2.8198 (19) Å] is present.

scholarly journals Crystal structure of 4-methoxyphenyl 2-oxo-2H-chromene-3-carboxylate

2015 ◽  
Vol 71 (6) ◽  
pp. o374-o375 ◽  
Author(s):  
H.C. Devarajegowda ◽  
P. A. Suchetan ◽  
S. Sreenivasa ◽  
H. T. Srinivasa ◽  
B. S. Palakshamurthy
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
Dimensional Network ◽  
Coumarin Ring

In the title compound, C17H12O5, the dihedral angle between the planes of the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzene ring is 48.04 (10)°. The central CO2group subtends a dihedral angle of 27.15 (11)° with the coumarin ring system and 74.86 (13)° with the benzene ring. In the crystal, molecules are linked by C—H...O interactions, which generate a three-dimensional network. Very weak C—H...π interactions are also observed.

scholarly journals 2-Oxo-2H-chromen-3-yl benzoate

IUCrData ◽  
2017 ◽  
Vol 2 (5) ◽  
Author(s):  
Konan René Kambo ◽  
Siaka Sosso ◽  
F. Mansilla-Koblavi ◽  
Abdoulaye Djandé ◽  
Rita Kakou-Yao
Keyword(s):  
Dihedral Angle ◽  
Title Compound ◽  
Dft Calculation ◽  
Three Dimensional ◽  
Ring System ◽  
Π Interactions ◽  
Compound C ◽  
A Value ◽  
Dimensional Network ◽  
Coumarin Ring

In the title compound, C16H10O4, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzoate group is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O...π and C—H...π interactions and aromatic π–π [Cg...Cg= 3.7214 (14) and 3.7059 (14) Å] stacking generate a three-dimensional network.

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