Information card for entry 2311321

Structure parameters

• Common name: CmoBr
• Chemical name: 2-Bromophenyl <i>N</i>-(pyridin-3-yl)carbamate monohydrate
• Formula: C12 H11 Br N2 O3
• Calculated formula: C12 H11 Br N2 O3
• SMILES: Brc1c(OC(=O)Nc2cnccc2)cccc1.O
• Title of publication: Two isostructural carbamates: the o-tolyl N-(pyridin-3-yl)carbamate and 2-bromo-phenyl N-(pyridin-3-yl)carbamate monohydrates.
• Authors of publication: Mocilac, Pavle; Gallagher, John F.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: 1366 - 1370
• a: 10.9036 ± 0.0004 Å
• b: 13.0518 ± 0.0003 Å
• c: 8.9804 ± 0.0003 Å
• α: 90°
• β: 96.46 ± 0.003°
• γ: 90°
• Cell volume: 1269.9 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No