Information card for entry 2202023

Structure parameters

• Common name: (5-Bromopyrrol-3-yl)cyclohexylmethanone
• Formula: C11 H14 Br N O
• Calculated formula: C11 H14 Br N O
• SMILES: Brc1[nH]cc(c1)C(=O)C1CCCCC1
• Title of publication: (5-Bromopyrrol-3-yl)cyclohexylmethanone
• Authors of publication: Thomas J. Emge; Matthew J. Clements; David S. Myers; Spencer Knapp
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o425 - o427
• a: 12.0951 ± 0.0006 Å
• b: 7.3006 ± 0.0003 Å
• c: 13.0038 ± 0.0006 Å
• α: 90°
• β: 110.28 ± 0.001°
• γ: 90°
• Cell volume: 1077.07 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes