Information card for entry 2217602

Structure parameters

• Chemical name: 2-Anilino-3-benzoyl-4-(2,5-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-\ tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran
• Formula: C30 H25 Cl2 N O3
• Calculated formula: C30 H25 Cl2 N O3
• SMILES: Clc1c(C2C(=C(Nc3ccccc3)OC3=C2C(=O)CC(C3)(C)C)C(=O)c2ccccc2)cc(Cl)cc1
• Title of publication: 2-Anilino-3-benzoyl-4-(2,5-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-benzo[<i>b</i>]pyran
• Authors of publication: Li-Rong Wen; Ji-Hui Sun; Chen Ji; Huai-Yuan Xie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o407 - o407
• a: 12.844 ± 0.003 Å
• b: 9.256 ± 0.002 Å
• c: 22.557 ± 0.005 Å
• α: 90°
• β: 103.365 ± 0.004°
• γ: 90°
• Cell volume: 2609 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1279
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes