Information card for entry 1505681

Structure parameters

• Formula: C45 H58 Br2 N2 O15
• Calculated formula: C45 H54 Br2 N2 O15
• SMILES: Br[C@](C(=O)N[C@@H](c1ccccc1)[C@H](C(=O)O[C@@H]1C(=C2[C@H](C(=O)[C@]3([C@H]([C@@H]([C@](C1)(C2(C)C)O)OC(=O)c1ccccc1)[C@]1([C@@H](C[C@H]3O)OC1)OC(=O)C)C)O)C)O)([C@@H](Br)C)C.O.O.N#CC
• Title of publication: Diastereomers of dibromo-7-epi-10-deacetylcephalomannine: crowded and cytotoxic taxanes exhibit halogen bonds.
• Authors of publication: Jiang, Yi; Alcaraz, Ana A.; Chen, Jian-Min; Kobayashi, Hisayoshi; Lu, Yang J.; Snyder, James P.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2006
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1891 - 1899
• a: 11.054 ± 0.007 Å
• b: 20.276 ± 0.012 Å
• c: 21.194 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4750 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1251
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No