Information card for entry 2201376

Structure parameters

• Chemical name: Methyl 3-benzoyl-3-(6-methyl-2-pyridyl)-2-phenylacrylate
• Formula: C23 H19 N O3
• Calculated formula: C23 H19 N O3
• SMILES: O=C(c1ccccc1)/C(=C(c1ccccc1)\C(=O)OC)c1nc(ccc1)C
• Title of publication: Methyl 3-benzoyl-3-(6-methyl-2-pyridyl)-2-phenylacrylate
• Authors of publication: Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun; Suchada Chantrapromma; Yun Li; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o790 - o791
• a: 8.6711 ± 0.0003 Å
• b: 23.2413 ± 0.0007 Å
• c: 10.0129 ± 0.0003 Å
• α: 90°
• β: 112.744 ± 0.001°
• γ: 90°
• Cell volume: 1860.97 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes