Crystal structure of 3-bromo-2-hydroxybenzonitrile
نویسندگان
چکیده
The crystal structure of the title compound, C7H4BrNO, has been determined, revealing a partial mol-ecular packing disorder such that a 180° rotation of the mol-ecule about the phenol C-O bond results in disorder of the bromine and nitrile groups. The disorder has been parameterized as a disorder of only the bromine and nitrile substituents on a unique phenol ring. An intra-molecular O-H⋯Br contact occurs. In the crystal, O-H⋯Br/O-H⋯Nnitrile hydrogen bonding is present between the disordered bromine and nitrile substituents and the phenol group, forming a spiral chain about a twofold screw axis extending parallel to the b-axis direction. Within this spiral chain, the mol-ecules also inter-act, forming offset face-to-face π-stacking inter-actions with plane-to-centroid distance of 3.487 (1) Å.
منابع مشابه
Crystal structures of p-substituted derivatives of 2,6-dimethylbromobenzene with ½ ≤ Z′ ≤ 4
The crystal structures of four bromo-arenes based on 2,6-di-methyl-bromo-benzene are reported, which are differentiated according the functional group X placed para to the Br atom: X = CN (4-bromo-3,5-di-methyl-benzo-nitrile, C9H8BrN), (1), X = NO2 (2-bromo-1,3-dimethyl-5-nitro-benzene, C8H8BrNO2), (2), X = NH2 (4-bromo-3,5-di-methyl-aniline, C8H10BrN), (3) and X = OH (4-bromo-3,5-di-methyl-phe...
متن کاملBenzyl (E)-3-(2-bromo-5-methoxybenzylidene)dithiocarbazate
The title compound, C(16)H(15)BrN(2)OS(2), was obtained from the condensation reaction of benzyl dithio-carbazate and 2-bromo-5-meth-oxy-lbenzaldehyde. In the mol-ecule, the bromo-meth-oxy-phenyl ring and dithio-carbazate fragment are located on the opposite sides of the C=N double bond, showing the E conformation. The dithio-carbazate fragment is approximately planar (r.m.s deviation 0.0187 Å)...
متن کاملA Reversible Single-Crystal to Single-Crystal Thermal Phase Transformation of 3-(2-Bromo-4-(1-methylethyl)phenyl)-1,1-dimethyl urea
3-(2-Bromo-4-(1-methylethyl)phenyl)-1,1-dimethylurea was synthesized and structurally characterized at 296 K, 200 K and 140 K. A reversible thermal phase transformation was observed at ~170–180 K. On cooling, the structure transforms from a monoclinic to a triclinic crystal system. The isopropyl group is disordered above the phase transition temperature but is ordered below the transition tempe...
متن کاملCrystal structure of 4-bromo-N-(2-hydroxyphenyl)benzamide
In the title compound, C13H10BrNO2, the mean plane of the non-H atoms of the central amide C-N-C(=O)-C fragment (r.m.s. deviation = 0.004 Å) forms a dihedral angle of 73.97 (12)° with the hy-droxy-substituted benzene ring and 25.42 (19)° with the bromo-substituted benzene ring. The two aromatic rings are inclined to one another by 80.7 (2)°. In the crystal, mol-ecules are linked by O-H⋯O and N-...
متن کاملCrystal structure of (Z)-3-allyl-5-(3-bromobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
In the title compound, C13H10BrNOS2, the rhodanine (systematic name: 2-sulfanyl-idene-1,3-thia-zolidin-4-one) and the 3-bromo-benzyl-idene ring systems are inclined slightly, forming a dihedral angle of 5.86 (12)°. The rhodanine moiety is linked to an allyl group at the N atom and to the 3-bromo-benzyl-idene ring system. The allyl group, C=C-C, is nearly perpendicular to the mean plane through ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره 71 شماره
صفحات -
تاریخ انتشار 2015