Information card for entry 2014665

Structure parameters

• Common name: Dimethylgenistein
• Chemical name: 5-hydroxy-4',7-dimethoxyisoflavone
• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: o1c2cc(OC)cc(O)c2c(=O)c(c1)c1ccc(OC)cc1
• Title of publication: Hydrogen bonding and π‒π stacking in dimethylgenistein
• Authors of publication: Zun-Ting Zhang; Xiao-Bing Wang; Qian-Guang Liu; Jian-Bin Zheng; Kai-Bai Yu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o29 - o31
• a: 5.7754 ± 0.0008 Å
• b: 7.9446 ± 0.0012 Å
• c: 30.044 ± 0.005 Å
• α: 90°
• β: 93.807 ± 0.012°
• γ: 90°
• Cell volume: 1375.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No