Information card for entry 7213316

Structure parameters

• Chemical name: (3SR,4SR,5RS,6RS,7RS)-2,4,6-trimethyl-nonane-3,5,7-triol
• Formula: C12 H26 O3
• Calculated formula: C12 H26 O3
• SMILES: O[C@H](CC)[C@H]([C@@H](O)[C@@H]([C@H](O)C(C)C)C)C.O[C@@H](CC)[C@@H]([C@H](O)[C@H]([C@@H](O)C(C)C)C)C
• Title of publication: Study of a tandem aldol‒Tischtschenko reaction between chiral enolsilanes and aldehydes catalyzed by titanium(IV) isopropoxide
• Authors of publication: Delas, Christophe; Blacque, Olivier; Moïse, Claude
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2265
• a: 9.6044 ± 0.0008 Å
• b: 12.3674 ± 0.0013 Å
• c: 11.9674 ± 0.0006 Å
• α: 90°
• β: 106.324 ± 0.005°
• γ: 90°
• Cell volume: 1364.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No