scholarly journals Crystal structure of ethyl 3-(4-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carboxylate

2015 ◽  
Vol 71 (12) ◽  
pp. o1028-o1028
Author(s):  
Ilya Efimov ◽  
Pavel Slepukhin ◽  
Vasiliy Bakulev
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H17ClN2O3, two molecules,AandB, with different conformations, comprise the asymmetric unit. In moleculeA, the C=O group of the ester points away from the benzene ring [C—C—C=O = −170.8 (3)°], whereas in moleculeB, it points back towards the benzene ring [C—C—C=O = 17.9 (4)°]. The dihedral angles betweeen the oxazole and benzene rings also differ somewhat [46.26 (13) for moleculeAand 41.59 (13) for moleculeB]. Each molecule features an intramolecular C—H...O interaction, which closes anS(6) ring. In the crystal, theBmolecules are linked into [001]C(12) chains by weak C—H...Cl interactions.

scholarly journals Crystal structure of 5-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one

2015 ◽  
Vol 71 (1) ◽  
pp. 16-18
Author(s):  
S. Sathya ◽  
D. Reuben Jonathan ◽  
J. Sidharthan ◽  
R. Vasanthi ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Cyclohexene Ring ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C27H26O3, crystallized with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the plane of the central benzene ring forms dihedral angles of 75.78 (14) and 52.75 (16)° with that of the terminal benzene rings, and the dihedral angle between the planes of the terminal benzene rings is 51.49 (17)°. The corresponding values for moleculeBare 75.18 (14), 58.11 (16) and 47.91 (16)°, respectively. The cyclohexene ring adopts an envelope conformation in both molecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H...π interactions.

scholarly journals N-[4-(4-Nitrophenoxy)phenyl]acetamide

2012 ◽  
Vol 68 (8) ◽  
pp. o2485-o2485 ◽  
Author(s):  
Asifa Nigar ◽  
Zareen Akhter ◽  
M. Nawaz Tahir
Keyword(s):  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings

The asymmetric unit of the title compound, C14H12N2O4, contains two molecules that differ principally in the orientation of the acetamide substituent to the adjacent benzene ring with dihedral angles of 44.77 (7) and 19.06 (7)°. The dihedral angles between the benzene rings are 64.46 (4) and 80.84 (4)°. In the crystal, classical N—H...O hydrogen bonds formC(4) chains along [100]. These chains are interlinked by C—H...O contacts formingR22(10) rings. In the crystal, π–π interactions are observed with a distance of 3.5976 (18) Å between the centroids of the nitro-substituted benzene rings of one type of molecule.

scholarly journals 4-Chloro-N-methylbenzamide

2012 ◽  
Vol 68 (4) ◽  
pp. o937-o937
Author(s):  
Juan Yuan ◽  
Yan-Ju Liu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Amide Group ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

There are two molecules in the asymmetric unit of the title compound, C8H8ClNO, which are linked in the crystal structureviaN—H...O hydrogen bonds into chains along thebaxis. C—H...O contacts also occur. The benzene ring makes dihedral angles of 5.9 (1) and 16.7 (1)°with the attached amide group in the two independent molecules.

scholarly journals Crystal structure of 5-(1,3-dithian-2-yl)-2H-1,3-benzodioxole

2015 ◽  
Vol 71 (3) ◽  
pp. o167-o168
Author(s):  
Julio Zukerman-Schpector ◽  
Ignez Caracelli ◽  
Hélio A. Stefani ◽  
Olga Gozhina ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Equatorial Position ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Difference

In the title compound, C11H12O2S2, two independent but virtually superimposable molecules,AandB, comprise the asymmetric unit. In each molecule, the 1,3-dithiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (moleculeA) and 85.69 (8)° (moleculeB) with the least-squares plane through the 1,3-dithiane ring. The difference between the molecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in moleculeA(the methylene C atom is the flap) and almost planar in moleculeB(r.m.s. deviation = 0.046 Å). In the crystal, molecules ofAself-associate into supramolecular zigzag chains (generated by glide symmetry along thecaxis)viamethylene C—H...π interactions. Molecules ofBform similar chains. The chains pack with no specific directional intermolecular interactions between them.

scholarly journals Crystal structure of 1,4-diethoxy-9,10-anthraquinone

2015 ◽  
Vol 71 (7) ◽  
pp. o504-o505 ◽  
Author(s):  
Chitoshi Kitamura ◽  
Sining Li ◽  
Munenori Takehara ◽  
Yoshinori Inoue ◽  
Katsuhiko Ono ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Packing ◽  
Interplanar Distance ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C18H16O4, contains two crystallographically independent molecules. The anthraquinone ring systems are slightly bent with dihedral angles of 2.33 (8) and 13.31 (9)° between the two terminal benzene rings. In the crystal, the two independent molecules adopt slipped-parallel π-overlap with an average interplanar distance of 3.45 Å, forming a dimer; the centroid–centroid distances of the π–π interactions are 3.6659 (15)–3.8987 (15) Å. The molecules are also linked by C—H...O interactions, forming a tape structure along thea-axis direction. The crystal packing is characterized by a dimer-herringbone pattern.

scholarly journals N-[(2-Chlorophenyl)sulfonyl]-2-methoxybenzamide

2013 ◽  
Vol 69 (11) ◽  
pp. o1716-o1716
Author(s):  
S. Sreenivasa ◽  
B. S. Palakshamurthy ◽  
E Suresha ◽  
J. Tonannavar ◽  
Yenagi Jayashree ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C14H12ClNO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68 (1) (molecule 1) and 82.9 (1)° (molecule 2). In each molecule, intramolecular N—H...O hydrogen bonds between the amide H atom and the methoxy O atom generateS(6) loops. In the crystal, molecule 2 is linked into inversion dimers through pairs of C—H...O interactions, forming anR22(8) ring motif. Molecules 1 and 2 are further linked along theb-axis direction through C—H...π interactions. The crystal structure is further stabilized by several π–π stacking interactions [centroid–centroid separations = 3.7793 (1), 3.6697 (1) and 3.6958 (1) Å], thus generating a three-dimensional architecture.

scholarly journals Crystal structure of penoxsulam

2017 ◽  
Vol 73 (9) ◽  
pp. 1312-1315
Author(s):  
Hyunjin Park ◽  
Jineun Kim ◽  
Hojae Chiang ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C16H14F5N5O5S [systematic name: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide], is used as a herbicide. The asymmetric unit of this structure comprises two independent molecules,AandB. The dihedral angles between the ring planes of the triazolopyrimidine ring systems and the benzene rings are 68.84 (7)° forAand 68.05 (6)° forB. In the crystal, weak intermolecular π–π interactions, with centroid–centroid separations of 3.4456 (17) and 3.5289 (15) Å and C—F...π [3.5335 (17) Å and 107.92 (13)°] contacts link adjacent molecules into chains along [001]. C—H...O and C—H...F hydrogen bonds link typeBmolecules into chains parallel to (100). Additional C—H...F hydrogen bonds together with short F...F contacts further aggregate the structure into a three-dimensional network.

scholarly journals 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione

2012 ◽  
Vol 68 (6) ◽  
pp. o1674-o1674 ◽  
Author(s):  
Xin Wu ◽  
Cai-Xia Yuan ◽  
Ling Ma ◽  
Kai-Lu Zhai ◽  
Miao-Li Zhu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C12H13BrN4OS, contains two independent molecules in which the dihedral angles between the triazole and benzene rings are 2.9 (3) and 7.5 (3)°. The thione group is of the form R 2C=S. An intramolecular O—H...N hydrogen bond occurs in each molecule. The crystal structure features weak N—H...S interactions and π–π stacking of the benzene rings [centroid–centroid distance = 3.667 (3) Å].

scholarly journals (E)-2-[(3,5-Di-tert-butyl-2-hydroxybenzylidene)amino]benzonitrile

2009 ◽  
Vol 65 (6) ◽  
pp. o1416-o1416 ◽  
Author(s):  
Jian-Cheng Zhou ◽  
Nai-Xu Li ◽  
Chuan-Ming Zhang ◽  
Zheng-Yun Zhang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Tert Butyl ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C22H26N2O, contains three crystallographically independent molecules, in which the aromatic rings are oriented at dihedral angles of 21.74 (5), 27.59 (5) and 27.87 (5)°. Intramolecular O—H...N hydrogen bonds result in the formation of planar six-membered rings, and these are nearly coplanar with the adjacent rings. In the crystal structure, π–π contacts between the benzene rings [centroid–centroid distances = 3.989 (2), 3.802 (1) and 3.882 (1) Å] may stabilize the structure.

scholarly journals Crystal structure of 1-{1-[2-(phenylselanyl)phenyl]-1H-1,2,3-triazol-4-yl}cyclohexan-1-ol

2015 ◽  
Vol 71 (3) ◽  
pp. o200-o201 ◽  
Author(s):  
Leandro R. S. Camargo ◽  
Julio Zukerman-Schpector ◽  
Anna M. Deobald ◽  
Antonio L. Braga ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Supramolecular Chains

Two independent molecules,AandB, comprise the asymmetric unit of the title compound, C20H21N3OSe. While the benzene ring directly bound to the central triazole ring is inclined to the same extent in both molecules [dihedral angles = 40.41 (12) (moleculeA) and 44.14 (12)° (B)], greater differences are apparent in the dihedral angles between the Se-bound rings,i.e.74.28 (12) (moleculeA) and 89.91 (11)° (B). Close intramolecular Se...N interactions of 2.9311 (18) (moleculeA) and 2.9482 (18) Å (B) are noted. In the crystal, supramolecular chains along theaaxis are formedviaO—H...N hydrogen bonding. These are connected into layersviaC—H...O and C—H...N interactions; these stack along (01-1) without directional intermolecular interactions between them.

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