Information card for entry 4109525

Structure parameters

• Chemical name: rac-(2R,6R)-2,6-Dicyclohexyl-4-hydroxymethyl-(1,3)dioxane-(4S,5S)-4,5-diol
• Formula: C17 H30 O5
• Calculated formula: C17 H30 O5
• SMILES: [C@H]1(C2CCCCC2)O[C@]([C@H]([C@@H](C2CCCCC2)O1)O)(CO)O.[C@@H]1(C2CCCCC2)O[C@@]([C@@H]([C@H](C2CCCCC2)O1)O)(CO)O
• Title of publication: Amine-Catalyzed Direct Aldol Addition
• Authors of publication: Morris Markert; Michael Mulzer; Bernd Schetter; Rainer Mahrwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7258 - 7259
• a: 11.2404 ± 0.0008 Å
• b: 6.328 ± 0.0005 Å
• c: 23.5861 ± 0.0019 Å
• α: 90°
• β: 102.04 ± 0.006°
• γ: 90°
• Cell volume: 1640.8 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No