Information card for entry 2209587

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-1-yl)prop-2-enone
• Formula: C15 H16 Cl N O
• Calculated formula: C15 H16 Cl N O
• SMILES: Clc1ccc(/C=C/C(=O)N2CC(=C(C)C2)C)cc1
• Title of publication: 3-(4-Chlorophenyl)-1-(3,4-dimethyl-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)prop-2-enone
• Authors of publication: Hu, Yi-Min; Wu, Feng-Hua; Qu, Yuan; Zhang, Xia; Song, Feng-Fa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2830 - o2831
• a: 8.836 ± 0.0018 Å
• b: 15.394 ± 0.003 Å
• c: 9.988 ± 0.002 Å
• α: 90°
• β: 94.66 ± 0.03°
• γ: 90°
• Cell volume: 1354.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1474
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes