Information card for entry 8105209

Structure parameters

• Chemical name: 5,4'-dihydroxy-3,7,3'-tyimethoxy-flavone
• Formula: C18 H16 O7
• Calculated formula: C18 H16 O7
• SMILES: O1C(=C(OC)C(=O)c2c(O)cc(OC)cc12)c1ccc(O)c(OC)c1
• Title of publication: Crystal structure of a second modification of Pachypodol, C18H16O7
• Authors of publication: Xu, Chuan-Yan; Dong, Ming-Hong; Ye, Jiang-Hai; Zhao, Chen-Liang; Zou, Juan; Zhang, Jing-Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 297 - 299
• a: 7.3948 ± 0.0003 Å
• b: 24.2947 ± 0.0009 Å
• c: 17.3201 ± 0.0006 Å
• α: 90°
• β: 93.063 ± 0.001°
• γ: 90°
• Cell volume: 3107.2 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No