scholarly journals 3,5-Dibromobenzonitrile

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Wayland E. Noland ◽  
Kenneth J. Tritch
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Triple Bond ◽  
Cyano Group ◽  
Mirror Plane ◽  
Compound I ◽  
Benzene Rings ◽  
Short Contacts ◽  
Endocyclic Bond

Molecules of the title compound (I), C7H3Br2N, lie on a crystallographic mirror plane that bisects the benzene ring and the cyano group. In the crystal, no C[triple-bond]N...Br or Br...Br short contacts are observed. Head-to-tail C(7) chains form based on weak hydrogen bonding between the the para H atom and the cyano N atom. Although molecules of (I) pack differently than 3,5-difluorobenzonitrile, both compounds have similarly distorted benzene rings. For (I), the endocyclic bond angles are 121.16 (16)° and 117.78 (16)° about the ipso and para C atoms, respectively.

2-(2-Ethoxyphenyl)-1H-benzimidazole monohydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4208-o4208
Author(s):  
Gabriel Navarrete-Vázquez ◽  
Hermenegilda Moreno-Diaz ◽  
Samuel Estrada-Soto ◽  
Hugo Tlahuext
Keyword(s):  
Hydrogen Bonding ◽  
Water Molecule ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ring System ◽  
Benzimidazole Ring ◽  
Compound C ◽  
Benzene Rings ◽  
Hydrogen Bonding Network

In the title compound, C15H14N2O·H2O, the dihedral angle between the benzimidazole ring system and the benzene ring is 6.74 (18)°. The water molecule takes part in the hydrogen-bonding network (N...H—O—H...N), connecting neighboring benzimidazole molecules. The packing is further stabilized by a π–π interaction between two adjacent benzimidazole ring systems, with a distance between the centroids of the benzene rings of 3.8315 (12) Å.

scholarly journals Crystal structure of nitridobis(trimethylsilanolato)[1,1,1-trimethyl-N-(trimethylsilyl)silanaminato]molybdenum(VI)

2015 ◽  
Vol 71 (12) ◽  
pp. 1497-1500 ◽  
Author(s):  
Caiwei Geng ◽  
Xiang Hao ◽  
Peng Jiao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Bond Length ◽  
Title Compound ◽  
Triple Bond ◽  
Mirror Plane ◽  
Single Bond ◽  
Tetrahedral Geometry ◽  
Distorted Tetrahedral Geometry ◽  
Anionic Ligand

In the title compound, [Mo(C6H18NSi2)(C3H9OSi)2N], the MoVIcation is located on a mirror plane and is coordinated by a nitride anion, a 1,1,1-trimethyl-N-(trimethylsilyl)silanaminate anion and two trimethylsilanolate anions in a distorted tetrahedral geometry; the N atom and two Si atoms of the 1,1,1-trimethyl-N-(trimethylsilyl)silanaminato anionic ligand are also located on the mirror plane. The Mo[triple-bond]N bond length of 1.633 (6) Å is much shorter than the Mo—N single-bond length of 1.934 (7) Å. No hydrogen bonding is observed in the crystal structure.

scholarly journals Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate

2009 ◽  
Vol 65 (6) ◽  
pp. o1199-o1200 ◽  
Author(s):  
Yan-Ping Hong ◽  
Bao-An Song ◽  
Xin-Chen Shangguan
Keyword(s):  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Packing ◽  
Stacking Interactions ◽  
Compound C ◽  
Π Stacking ◽  
Benzene Rings

In the molecule of title compound, C17H18FN2O4PS, both the benzene ring with its conjunction C atom and the benzothiazole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427 Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothiazole and benzene rings is 119.05 (3)°. The molecular packing is stabilized by intermolecular N—H...O, C—H...N and C—H...F hydrogen bonding, and by C—H...π and π–π stacking interactions [centroid–centroid distances = 2.99 (2), 2.96 (3), 2.88 (2) and 3.773 (4) Å].

scholarly journals 9,9-Dibutyl-9H-fluorene-2-carbonitrile

2012 ◽  
Vol 68 (6) ◽  
pp. o1903-o1903
Author(s):  
Dong-dong Zhao ◽  
Peng Jiang ◽  
Hong-Jun Zhu
Keyword(s):  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Cyano Group ◽  
Membered Ring ◽  
Compound C ◽  
Benzene Rings

The fluorene fragment of the title compound, C22H25N, is essentially planar, with an r.m.s deviation of the five-membered ring of 0.005 (2) Å. The dihedral angle between this ring and the outer benzene rings are 1.5 (2) and 0.7 (2)° while that between the benzene rings is 2.1 (2)°. The cyano group makes an angle of 0.3 (2)° with the attached benzene ring.

scholarly journals Crystal structure ofN1-phenyl-N4-[(quinolin-2-yl)methylidene]benzene-1,4-diamine

2014 ◽  
Vol 70 (9) ◽  
pp. o905-o906 ◽  
Author(s):  
Md. Serajul Haque Faizi ◽  
Ashraf Mashrai ◽  
Saleem Garandal ◽  
M. Shahid
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Phenyl Ring ◽  
Bond Angle ◽  
Ring System ◽  
Dihedral Angles ◽  
Quinoline Ring ◽  
Compound C

In the title compound, C22H17N3, the dihedral angles between the central benzene ring and the terminal phenyl ring and quinoline ring system (r.m.s. deviation = 0.027 Å) are 44.72 (7) and 9.02 (4)°, respectively, and the bond-angle sum at the amine N atom is 359.9°. In the crystal, the N—H group is not involved in hydrogen bonding and the molecules are linked by weak C—H...π interactions, generating [010] chains.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals N-(2,2-Dimethylpropanoyl)-N′-(2-methoxyphenyl)thiourea

2012 ◽  
Vol 68 (4) ◽  
pp. o1129-o1129 ◽  
Author(s):  
Maisara A. Kadir ◽  
Bohari M. Yamin ◽  
M. Sukeri M. Yusof
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Compound C

In the title compound, C13H18N2O2S, the carbonylthiourea fragment is nearly planar with an r.m.s. deviation of 0.0096 Å. The dihedral angle between carbonylthiourea group and the benzene ring is 19.16 (16)°. There are two intramolecular N—H...O hydrogen bonds, which lead to two pseudo-six-membered rings. Weak intramolecular C—H...S hydrogen bonding also occurs.

scholarly journals 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl}propan-1-one

2014 ◽  
Vol 70 (7) ◽  
pp. o763-o764 ◽  
Author(s):  
B. Narayana ◽  
Vinutha V. Salian ◽  
Balladka K. Sarojini ◽  
Jerry P. Jasinski
Keyword(s):  
Benzene Ring ◽  
Title Compound ◽  
Pyrazole Ring ◽  
Dihedral Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Benzene Rings ◽  
Π Stacking Interaction ◽  
The Mean ◽  
Graph Set

In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2 (6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043 (1) Å] makes dihedral angles of 3.4 (3) and 86.2 (1)° with the benzene rings. In the crystal, a pair of weak C—H...O interactions between the benzene ring and the propan-1-one group link the molecules into an inversion dimer with anR22(16) graph-set motif. In addition, a weak π–π stacking interaction [centroid–centroid distance = 3.959 (4) Å] connects the dimers into a tape running along [201].

scholarly journals 4-Formyl-2-nitrophenyl 2-chlorobenzoate

2013 ◽  
Vol 69 (12) ◽  
pp. o1806-o1806 ◽  
Author(s):  
Rodolfo Moreno-Fuquen ◽  
Geraldine Hernandez ◽  
Javier Ellena ◽  
Carlos A. De Simone ◽  
Juan C. Tenorio
Keyword(s):  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Ester Group ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings ◽  
The Mean

In the title compound, C14H8ClNO5, the benzene rings form a dihedral angle of 19.55 (9)°. The mean plane of the central ester group [r.m.s. deviation = 0.024 Å] forms dihedral angles of 53.28 (13) and 36.93 (16)°, respectively, with the nitro- and chloro-substituted rings. The nitro group forms a dihedral angle of 19.24 (19)° with the benzene ring to which it is attached. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, formingC(7) chains, which run along [100].

scholarly journals (E)-2-(4-Benzyloxy-2-hydroxybenzylidene)-N-methylhydrazinecarbothioamide

2014 ◽  
Vol 70 (2) ◽  
pp. o112-o113
Author(s):  
N. R. Sajitha ◽  
M. Sithambaresan ◽  
M. R. Prathapachandra Kurup
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Compound C ◽  
Benzene Rings

The molecule of the title compound, C16H17N3O2S, adopts anEconformation with respect to the azomethine C=N bond. The hydrazinecarbothioamide fragment is close to planar, with a largest deviation from the least-squares plane of 0.079 (2) Å for the hydrazide N atom. This fragment forms a dihedral angle of 9.43 (9)° with the central benzene ring. The benzene rings are inclined to one another by 67.55 (12)°. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond involving the azomethine N atom. In the crystal, molecules are linked through weak N—H...S and N—H...O hydrogen bonds into double ribbons along [010]. The crystal packing also features C—H...π interactions.

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