Information card for entry 8102157

Structure parameters

• Chemical name: 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone
• Formula: C18 H15 Br3 O6
• Calculated formula: C18 H15 Br3 O6
• SMILES: Brc1c2O[C@H]([C@](OC)(C(=O)c2cc(Br)c1O)c1ccc(c(Br)c1)OC)OC.Brc1c2O[C@@H]([C@@](OC)(C(=O)c2cc(Br)c1O)c1ccc(c(Br)c1)OC)OC
• Title of publication: Crystal structure of 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone, C~18~H~15~Br~3~O~6~
• Authors of publication: Wang, Chun-Yan; Zhang, Zun-Ting; Chang, Yong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 295 - 296
• a: 10.6419 ± 0.0013 Å
• b: 8.8592 ± 0.0011 Å
• c: 20.66 ± 0.003 Å
• α: 90°
• β: 90.386 ± 0.002°
• γ: 90°
• Cell volume: 1947.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No