Information card for entry 4024541

Structure parameters

• Chemical name: 1-cyclohexyl-2-methylpentane-1.3-diol
• Formula: C12 H24 O2
• Calculated formula: C12 H24 O2
• SMILES: [C@@H](C1CCCCC1)([C@H](C)[C@@H](CC)O)O.[C@H](C1CCCCC1)([C@@H](C)[C@H](CC)O)O
• Title of publication: Toward Asymmetric Aldol-Tishchenko Reactions with Enolizable Aldehydes: Access to Defined Configured Stereotriads, Tetrads, and Stereopentads
• Authors of publication: Kerstin Rohr; Robert Herre; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3744 - 3749
• a: 5.0705 ± 0.0008 Å
• b: 10.9552 ± 0.0013 Å
• c: 21.325 ± 0.004 Å
• α: 90°
• β: 92.876 ± 0.014°
• γ: 90°
• Cell volume: 1183.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0564
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No