Information card for entry 2209741

Structure parameters

• Chemical name: 8-Benzyl-5,7-bis(benzyloxy)-4H-benzopyran-4-one
• Formula: C30 H24 O4
• Calculated formula: C30 H24 O4
• SMILES: o1ccc(=O)c2c(OCc3ccccc3)cc(OCc3ccccc3)c(c12)Cc1ccccc1
• Title of publication: 8-Benzyl-5,7-bis(benzyloxy)-4<i>H</i>-benzopyran-4-one
• Authors of publication: Jia, Shu-Ping; Guo, Zong-Hui; Hao, Zhi-Fang; Xu, Qiang; Li, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3448 - o3449
• a: 9.723 ± 0.002 Å
• b: 9.746 ± 0.002 Å
• c: 24.698 ± 0.005 Å
• α: 90°
• β: 95.15 ± 0.03°
• γ: 90°
• Cell volume: 2330.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1457
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes