Information card for entry 8106800

Structure parameters

• Formula: C17 H14 O7
• Calculated formula: C17 H14 O7
• SMILES: c1(c(cc(C2=C(C(=O)c3c(cc(cc3O)OC)O2)OC)cc1)O)O
• Title of publication: Crystal structure of 3′,4′,5-trihydroxy-3,7-dimethoxyflavone, C17H14O7
• Authors of publication: Brito, Iván; Simirgiotis, Mario; Jerz, Gerold; Werner, Miriam Rodríguez; Bórques, Jorge; Winterhalter, Peter; Cárdenas, Alejandro
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 113 - 115
• a: 11.667 ± 0.0004 Å
• b: 11.3338 ± 0.0004 Å
• c: 11.6415 ± 0.0004 Å
• α: 90°
• β: 110.269 ± 0.001°
• γ: 90°
• Cell volume: 1444.05 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No