Information card for entry 8106748

Structure parameters

• Formula: C8 H8 Br N O2
• Calculated formula: C8 H8 Br N O2
• SMILES: Brc1ccc(NC(=O)OC)cc1
• Title of publication: The crystal structure of methyl N-(4-bromophenyl)carbamate, C8H8BrNO2
• Authors of publication: Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Morawiak, Maja; Sobótka-Polska, Karolina; Urbańczyk-Lipkowska, Zofia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 1003 - 1004
• a: 10.1313 ± 0.0003 Å
• b: 8.5416 ± 0.0004 Å
• c: 20.4597 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.53 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No