Information card for entry 2206413

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-(1H-imidazol-1-yl)propan-1-one
• Formula: C12 H11 Cl N2 O
• Calculated formula: C12 H11 Cl N2 O
• SMILES: Clc1ccc(cc1)C(=O)CCn1ccnc1
• Title of publication: 1-(4-Chlorophenyl)-3-(1<i>H</i>-imidazol-1-yl)propan-1-one
• Authors of publication: Jun Wan; Zheng-Zhong Peng; Xue-Mei Li; Ping-Kai Ouyang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2659 - o2660
• a: 10.4902 ± 0.0009 Å
• b: 8.1611 ± 0.0007 Å
• c: 13.8691 ± 0.0012 Å
• α: 90°
• β: 107.252 ± 0.001°
• γ: 90°
• Cell volume: 1133.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes