Information card for entry 7213315

Structure parameters

• Chemical name: (3SR,4SR,5SR,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: 7.347 ± 0.001 Å
• b: 7.874 ± 0.001 Å
• c: 12.715 ± 0.001 Å
• α: 71.339 ± 0.005°
• β: 78.603 ± 0.008°
• γ: 81.054 ± 0.005°
• Cell volume: 679.77 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No