Information card for entry 4021383

Structure parameters

• Formula: C52 H78 O11
• Calculated formula: C52 H78 O11
• SMILES: OC(=O)/C=C/C=C/C=C/[C@H]1[C@@H]2CC=C(C[C@H]2C=C([C@@]1(O)[C@]1(O[C@@H]1[C@@H](CC)C)C)C)C.O.O
• Title of publication: Cladobotric Acids A-F: New Cytotoxic Polyketides from a New Zealand Cladobotryum sp.
• Authors of publication: Maya I. Mitova; Gerhard Lang; John W. Blunt; Nicholas J. Cummings; Anthony L. J. Cole; Ward T. Robinson; Murray H. G. Munro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 492 - 497
• a: 32.809 ± 0.01 Å
• b: 9.945 ± 0.003 Å
• c: 8.492 ± 0.003 Å
• α: 90°
• β: 104.72 ± 0.006°
• γ: 90°
• Cell volume: 2679.9 ± 1.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No