Information card for entry 7157813

Structure parameters

• Chemical name: 3-Bromobenzonitrile
• Formula: C7 H4 Br N
• Calculated formula: C7 H4 Br N
• SMILES: Brc1cc(ccc1)C#N
• Title of publication: <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery.
• Authors of publication: Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 446 - 456
• a: 7.5162 ± 0.0004 Å
• b: 3.9503 ± 0.0002 Å
• c: 22.2292 ± 0.0013 Å
• α: 90°
• β: 93.257 ± 0.003°
• γ: 90°
• Cell volume: 658.95 ± 0.06 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No