Information card for entry 2213940

Structure parameters

• Chemical name: 2-(4-nitrophenyl)-6-phenyl-tetrahydropyran-4-one
• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: C1(=O)C[C@H](c2ccc(cc2)N(=O)=O)O[C@@H](C1)c1ccccc1.C1(=O)C[C@@H](c2ccc(cc2)N(=O)=O)O[C@H](C1)c1ccccc1
• Title of publication: 2-(4-Nitrophenyl)-6-phenyltetrahydropyran-4-one
• Authors of publication: Chen, Zhi-Ming; Ming, Zhi-Hui; Li, Xiao-Chao; Yin, Wen-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2998 - o2999
• a: 9.26 ± 0.0009 Å
• b: 12.8916 ± 0.0013 Å
• c: 12.7775 ± 0.0013 Å
• α: 90°
• β: 107.687 ± 0.002°
• γ: 90°
• Cell volume: 1453.2 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes