Information card for entry 2206411

Structure parameters

• Chemical name: 3-(1H-Imidazol-1-yl)-1-(4-methoxyphenyl)propan-1-one
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: O(C)c1ccc(cc1)C(=O)CCn1cncc1
• Title of publication: 3-(1<i>H</i>-Imidazol-1-yl)-1-(4-methoxyphenyl)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: o2585 - o2586
• a: 21.349 ± 0.006 Å
• b: 5.2657 ± 0.0014 Å
• c: 21.303 ± 0.006 Å
• α: 90°
• β: 97.6 ± 0.004°
• γ: 90°
• Cell volume: 2373.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes