Information card for entry 4022195

Structure parameters

• Common name: (-)-Dibromodihydroarnottin II
• Formula: C20 H14 Br2 O7
• Calculated formula: C20 H14 Br2 O7
• SMILES: Brc1cc(OC)c(OC)c2C(=O)O[C@@]3(c12)CCc1c(Br)c2OCOc2cc1C3=O
• Title of publication: Concise Synthesis of Arnottin I and (-)-Arnottin II
• Authors of publication: Fujiko Konno; Tsutomu Ishikawa; Masatoshi Kawahata; Kentaro Yamaguchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9818 - 9823
• a: 7.3016 ± 0.001 Å
• b: 8.4264 ± 0.0012 Å
• c: 30.356 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1867.7 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No