Information card for entry 2016288

Structure parameters

• Chemical name: (2Z)-2-(Azepan-2-ylidene)-1-(4-bromophenyl)ethanone
• Formula: C14 H16 Br N O
• Calculated formula: C14 H16 Br N O
• SMILES: C(=O)(/C=C\1CCCCCN1)c1ccc(cc1)Br
• Title of publication: Hydrogen-bonding patterns in enaminones: (2<i>Z</i>)-1-(4-bromophenyl)-2-(pyrrolidin-2-ylidene)ethanone and its piperidin-2-ylidene and azepan-2-ylidene analogues
• Authors of publication: Balderson, James L.; Fernandes, Manuel A.; Michael, Joseph P.; Perry, Christopher B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o734 - o738
• a: 12.2867 ± 0.0003 Å
• b: 8.2416 ± 0.0002 Å
• c: 12.9404 ± 0.0004 Å
• α: 90°
• β: 100.702 ± 0.002°
• γ: 90°
• Cell volume: 1287.58 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes