Information card for entry 4109982

Structure parameters

• Formula: C61 H64 Br N O16
• Calculated formula: C61 H64 Br N O16
• SMILES: [C@]12([C@H]([C@@H]3[C@]4([C@@H](C[C@@H]([C@]3(C(=O)[C@@H](C(=C([C@H](C1)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O[C@@H](c1ccc(Br)cc1)C(=O)OCCCCC#C)C)C2(C)C)OC(=O)C)C)O)OC4)OC(=O)C)OC(=O)c1ccccc1)O
• Title of publication: Simultaneous Arming and Structure/Activity Studies of Natural Products Employing O-H Insertions: An Expedient and Versatile Strategy for Natural Products-Based Chemical Genetics
• Authors of publication: Satyamaheshwar Peddibhotla; Yongjun Dang; Jun O. Liu; Daniel Romo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12222 - 12231
• a: 23.445 ± 0.001 Å
• b: 21.683 ± 0.001 Å
• c: 13.647 ± 0.0006 Å
• α: 90°
• β: 110.28 ± 0.02°
• γ: 90°
• Cell volume: 6507.5 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No