Information card for entry 2007908

Structure parameters

• Chemical name: 3-benzoyl-4-hydroxy-6-6-dimethyl-1,5,7-tri(3-methyl-2-butenyl)bicyclo[3.3.1] non-3-ene-2,9-dione
• Formula: C33 H42 O4
• Calculated formula: C33 H42 O4
• SMILES: CC(=CC[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=C(C1=O)C(=O)c1ccccc1)O)CC=C(C)C)(C)C)C
• Title of publication: Epiclusianone: a New Natural Product Derivative of Bicyclo[3.3.1]nonane-2,4,9-trione
• Authors of publication: Santos, Marcelo H.; Speziali, Nivaldo L.; Nagem, Tanus J.; Oliveira, Tânia T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1990 - 1992
• a: 8.777 ± 0.002 Å
• b: 12.557 ± 0.002 Å
• c: 27.324 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3011.5 ± 1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.0585
• Goodness-of-fit parameter for significantly intense reflections: 1.54
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No