Information card for entry 8101682

Structure parameters

• Chemical name: (5R,10R)-2,7-dibromo-3,8-dihydroxy-5,10-dimethoxyl- 5,10-dihydro-chromeno[5,4,3-cde]chromene sequihydrate
• Formula: C16 H15 Br2 O7.5
• Calculated formula: C16 H15 Br2 O7.5
• SMILES: Brc1c(O)c2O[C@@H](OC)c3cc(Br)c(O)c4O[C@@H](OC)c(c1)c2c34.O.O
• Title of publication: Crystal structure of (5R,10R)-2,7-dibromo-3,8-dihydroxy-5,10-dimethoxy- 5,10-dihydrochromeno[5,4,3-cde]chromene sesquihydrate, C~16~H~12~Br~2~O~6~ · 1.5H~2~O
• Authors of publication: Q.-W. Liu; X. Fan; C.-H. Tan; T. Zhang; L.-J. Han; D.-Y. Zhu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 25 - 26
• a: 18.483 ± 0.002 Å
• b: 9.4125 ± 0.001 Å
• c: 10.0721 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No