Information card for entry 7201516

Structure parameters

• Chemical name: 1-(2-Bromophenyl)cyclohexanecarboxamide
• Formula: C13 H16 Br N O
• Calculated formula: C13 H16 Br N O
• SMILES: Brc1c(C2(CCCCC2)C(=O)N)cccc1
• Title of publication: Hydrogen bonding patterns in a series of 1-arylcycloalkanecarboxamides
• Authors of publication: Lemmerer, Andreas; Michael, Joseph P.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 95
• a: 8.9257 ± 0.0013 Å
• b: 10.8387 ± 0.0016 Å
• c: 13.7825 ± 0.0019 Å
• α: 69.877 ± 0.01°
• β: 87.223 ± 0.011°
• γ: 82.095 ± 0.011°
• Cell volume: 1240.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No