Information card for entry 4117319

Structure parameters

• Formula: C27 H36 N2 O12
• Calculated formula: C27 H36 N2 O12
• SMILES: O1[C@@]2(O[C@@H]3[C@H]1[C@@H](O[C@@H]1[C@@H]3O[C@H](CC1)CC(=O)OC)[C@H]2OC(=O)Nc1ccc(N(=O)=O)cc1)CC(=O)CCCCC.O
• Title of publication: Total Synthesis of Halichondrin C
• Authors of publication: Akihiko Yamamoto; Atsushi Ueda; Paul Brémond; Paolo S. Tiseni; Yoshito Kishi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 893 - 896
• a: 5.6703 ± 0.0004 Å
• b: 20.4999 ± 0.0013 Å
• c: 23.5934 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2742.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No