Information card for entry 1507437

Structure parameters

• Formula: C45 H72 I N O7 Si2
• Calculated formula: C45 H72 I N O7 Si2
• SMILES: I/C=C(\C[C@@H]([C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCc1ccc(OC)cc1)C)C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)N1C(=O)O[C@H]([C@H]1C)c1ccccc1)C
• Title of publication: A Biosynthetic Proposal for Ring Formation in the Antitumor Agent Halichomycin. Asymmetric Synthesis of the AB-Carbon Backbone of Halichomycin
• Authors of publication: Hale, Karl J.; Dimopoulos, Paschalis; Cheung, Maxine L. F.; Frigerio, Mark; Steed, Jonathan W.; Levett, Philip C.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 897 - 900
• a: 14.6699 ± 0.0005 Å
• b: 7.7774 ± 0.0003 Å
• c: 21.9785 ± 0.0008 Å
• α: 90°
• β: 107.13 ± 0.003°
• γ: 90°
• Cell volume: 2396.37 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No