Information card for entry 2219545

Structure parameters

• Chemical name: 3-(4-Methoxyphenyl)-1-(2-pyrrolyl)prop-2-en-1-one
• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: [nH]1c(ccc1)C(=O)/C=C/c1ccc(OC)cc1
• Title of publication: 3-(4-Methoxyphenyl)-1-(2-pyrrolyl)prop-2-en-1-one
• Authors of publication: Li, Dong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1920
• a: 5.0815 ± 0.0007 Å
• b: 17.172 ± 0.003 Å
• c: 13.973 ± 0.002 Å
• α: 90°
• β: 97.878 ± 0.003°
• γ: 90°
• Cell volume: 1207.8 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes