Information card for entry 4107304

Structure parameters

• Formula: C27 H40 O3 S2 Si
• Calculated formula: C27 H40 O3 S2 Si
• SMILES: C1([C@H](C[C@H]([C@H](CCO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O)C)SCCCS1
• Title of publication: Total Syntheses of the Assigned Structures of Lituarines B and C
• Authors of publication: Amos B. Smith; Matthew O. Duffey; Kallol Basu; Shawn P. Walsh; Hans W. Suennemann; Michael Frohn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 422 - 423
• a: 8.3828 ± 0.0011 Å
• b: 14.6251 ± 0.0017 Å
• c: 23.336 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861 ± 0.7 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0383
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No