Information card for entry 4123564

Structure parameters

• Formula: C23 H30 Cl I O8 S
• Calculated formula: C23 H30 Cl I O8 S
• SMILES: C=C(C[C@@H](CC[C@]12C[C@@H]3[C@@H]([C@H]4[C@H]([C@H]([C@@H]5[C@H](CC[C@H](CC(=O)SCC(=O)OC)O5)O4)O2)O3)O1)Cl)I
• Title of publication: Selective activation/coupling of polyhalogenated nucleophiles in ni/cr-mediated reactions: synthesis of c1-c19 building block of halichondrin bs.
• Authors of publication: Yan, Wuming; Li, Zhanjie; Kishi, Yoshito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6219 - 6225
• a: 5.7018 ± 0.0002 Å
• b: 14.0359 ± 0.0004 Å
• c: 31.5795 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2527.3 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No