Information card for entry 2229645

Structure parameters

• Chemical name: (<i>E</i>)-3-(1-Methyl-1<i>H</i>-pyrrol-2-yl)-1-phenylprop-2-en-1-one
• Formula: C14 H13 N O
• Calculated formula: C14 H13 N O
• SMILES: Cn1cccc1/C=C/C(=O)c1ccccc1
• Title of publication: (<i>E</i>)-3-(1-Methyl-1<i>H</i>-pyrrol-2-yl)-1-phenylprop-2-en-1-one
• Authors of publication: Liu, Li; Li, Jian; Shao, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o894
• a: 13.209 ± 0.002 Å
• b: 4.8849 ± 0.0009 Å
• c: 18.036 ± 0.003 Å
• α: 90°
• β: 102.394 ± 0.004°
• γ: 90°
• Cell volume: 1136.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes