Information card for entry 2207205

Structure parameters

• Chemical name: 3-(1H-Imidazol-1-yl)1-phenylpropan-1-one
• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: O=C(c1ccccc1)CCn1cncc1
• Title of publication: 3-(1<i>H</i>-Imidazol-1-yl)-1-phenylpropan-1-one
• Authors of publication: Xue-Mei Li; Jun Wan; Shu-Sheng Zhang; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3632 - o3633
• a: 12.586 ± 0.0014 Å
• b: 10.3777 ± 0.0012 Å
• c: 8.0771 ± 0.0009 Å
• α: 90°
• β: 102.095 ± 0.002°
• γ: 90°
• Cell volume: 1031.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes