Information card for entry 2003199

Structure parameters

• Formula: C20 H16 O7
• Calculated formula: C20 H16 O7
• SMILES: COc1cc(OC)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2CCO1
• Title of publication: Aversin
• Authors of publication: Chan, Simon; Trotter, James
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 2
• Pages of publication: 272 - 274
• a: 5.166 ± 0.002 Å
• b: 20.282 ± 0.002 Å
• c: 15.513 ± 0.003 Å
• α: 90°
• β: 96.41 ± 0.03°
• γ: 90°
• Cell volume: 1615.2 ± 0.5 ų
• Cell temperature: 294 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 significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for significantly intense reflections: 1.47
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No