Information card for entry 2016287

Structure parameters

• Chemical name: (2Z)-1-(4-Bromophenyl)-2-(piperidin-2-ylidene)ethanone
• Formula: C13 H14 Br N O
• Calculated formula: C13 H14 Br N O
• SMILES: C(=O)(/C=C1/CCCCN1)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: 6.9303 ± 0.0002 Å
• b: 7.628 ± 0.0002 Å
• c: 12.106 ± 0.0003 Å
• α: 99.844 ± 0.002°
• β: 99.545 ± 0.001°
• γ: 102.189 ± 0.002°
• Cell volume: 602.64 ± 0.03 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: 0.0369
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes