Information card for entry 4021384

Structure parameters

• Formula: C33 H41 Br O4
• Calculated formula: C33 H41 Br O4
• SMILES: Brc1ccc(COC(=O)/C=C/C=C/C=C/[C@H]2[C@@H]3CC=C(C[C@H]3C=C([C@]2([C@@]2([C@@H]([C@@H](CC)C)O2)C)O)C)C)cc1
• 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: 34.413 ± 0.005 Å
• b: 8.5331 ± 0.0012 Å
• c: 10.0467 ± 0.0015 Å
• α: 90°
• β: 90.13 ± 0.02°
• γ: 90°
• Cell volume: 2950.2 ± 0.8 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No