Information card for entry 2220026

Structure parameters

• Chemical name: 5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-1,4,5,6,7,8-hexahydroanthracene- 1,4-dione‒1,4,5,6,7-pentahydroxy-2-methoxy-7-methyl-5,6,7,8,9,10- hexahydroanthracene-9,10-dione
• Formula: C16 H16 O8
• Calculated formula: C16 H16 O8
• SMILES: COc1cc(O)c2c(c1O)c(O)c1c(c2O)[C@@H](O)[C@@H]([C@](C1)(C)O)O
• Title of publication: Bostrycin
• Authors of publication: Chen, Shao-Yuan; Huang, Chao; Zhang, Chu-Long; Chen, Yu-Zhe; Lin, Fu-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2226
• a: 8.28 ± 0.002 Å
• b: 6.644 ± 0.002 Å
• c: 13.1535 ± 0.0012 Å
• α: 90°
• β: 102.12 ± 0.02°
• γ: 90°
• Cell volume: 707.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes