Information card for entry 2218396

Structure parameters

• Chemical name: 3-[4-(Dimethylamino)phenyl]-1-(2-pyrrolyl)prop-2-en-1-one
• Formula: C15 H16 N2 O
• Calculated formula: C15 H16 N2 O
• SMILES: O=C(c1[nH]ccc1)/C=C/c1ccc(N(C)C)cc1
• Title of publication: 3-[4-(Dimethylamino)phenyl]-1-(2-pyrrolyl)prop-2-en-1-one
• Authors of publication: Tang, Si-Ping; Kuang, Dai-Zhi; Feng, Yong-Lan; Li, Wei; Chen, Zhi-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1123
• a: 11.0864 ± 0.0016 Å
• b: 12.0412 ± 0.0017 Å
• c: 10.6169 ± 0.0016 Å
• α: 90°
• β: 112.294 ± 0.002°
• γ: 90°
• Cell volume: 1311.3 ± 0.3 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: 0.1042
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes