Information card for entry 4112272

Structure parameters

• Formula: C64 H95 Na O16
• Calculated formula: C64 H90 Na O16
• SMILES: [Na]1234567[OH]c8c9c(CCC[C@@H]%10O[C@@H](CCC%10)CC[C@@H]([C@H](OC(=[O]3)c3c(CCC[C@@H]%10O[C@H](CC[C@@H]([C@H](OC9=[O]1)C[C@@H]([OH]4)C[C@H]1O[C@H](CCC1)C(C(=O)O5)(C)C)C)CCC%10)cccc3[OH]2)C[C@@H]([OH]6)C[C@H]1O[C@H](CCC1)C(C(O)=[O]7)(C)C)C)ccc8
• Title of publication: Total Synthesis of (+)-SCH 351448
• Authors of publication: Eun Joo Kang; Eun Jin Cho; Young Eun Lee; Mi Kyung Ji; Dong Mok Shin; Young Keun Chung; Eun Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2680 - 2681
• a: 13.848 ± 0.001 Å
• b: 22.329 ± 0.001 Å
• c: 13.845 ± 0.001 Å
• α: 90°
• β: 112.676 ± 0.002°
• γ: 90°
• Cell volume: 3950.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2039
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No