Information card for entry 2000004

Structure parameters

• Formula: C21 H24 O3
• Calculated formula: C21 H24 O3
• SMILES: O=C1CC[C@@H]([C@@]([C@@H]1C)(C)CCc1ccc2c(c1)C(=O)C=CC2=O)C
• Title of publication: Room-temperature structure of cordiaquinone B
• Authors of publication: Bieber, L. W.; Leblanc, M.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1990
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 911 - 913
• a: 7.729 ± 0.001 Å
• b: 7.18 ± 0.001 Å
• c: 16.206 ± 0.003 Å
• α: 90°
• β: 100.24 ± 0.01°
• γ: 90°
• Cell volume: 885.014 ų
• 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: 0.038
• Weighted residual factors for significantly intense reflections: 0.038
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No