Information card for entry 2016286

Structure parameters

• Chemical name: (2Z)-1-(4-Bromophenyl)-2-(pyrrolidin-2-ylidene)ethanone
• Formula: C12 H12 Br N O
• Calculated formula: C12 H12 Br N O
• SMILES: C(=O)(/C=C\1CCCN1)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: 5.6636 ± 0.0003 Å
• b: 18.9255 ± 0.0009 Å
• c: 10.05 ± 0.0005 Å
• α: 90°
• β: 94.136 ± 0.001°
• γ: 90°
• Cell volume: 1074.42 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes