Information card for entry 2217031

Structure parameters

• Chemical name: 3-Phenyl-1-(pyrrol-2-yl)prop-2-en-1-one
• Formula: C13 H11 N O
• Calculated formula: C13 H11 N O
• SMILES: O=C(c1[nH]ccc1)/C=C/c1ccccc1
• Title of publication: 3-Phenyl-1-(pyrrol-2-yl)prop-2-en-1-one
• Authors of publication: Gong, Zhen-Qi; Liu, Gou-Sheng; Xia, Hong-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o151 - o151
• a: 19.848 ± 0.004 Å
• b: 5.6435 ± 0.0012 Å
• c: 19.325 ± 0.004 Å
• α: 90°
• β: 101.535 ± 0.004°
• γ: 90°
• Cell volume: 2120.9 ± 0.8 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: 0.1077
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes