Information card for entry 1506745

Structure parameters

• Formula: C29 H45 Br3 O6
• Calculated formula: C29 H45 Br3 O6
• SMILES: Br[C@@H]1CC[C@]2(C(=C(CC[C@@H]2Br)C)Cc2cc(C(=O)O[C@@H](CC[C@]1(C)O)C(Br)(C)C)ccc2O)C.CO.CO
• Title of publication: Antineoplastic diterpene-benzoate macrolides from the Fijian red alga Callophycus serratus.
• Authors of publication: Kubanek, Julia; Prusak, Anne C.; Snell, Terry W.; Giese, Rachel A.; Hardcastle, Kenneth I.; Fairchild, Craig R.; Aalbersberg, William; Raventos-Suarez, Carmen; Hay, Mark E.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 5261 - 5264
• a: 13.7216 ± 0.0002 Å
• b: 14.7569 ± 0.0002 Å
• c: 15.8442 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3208.26 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No