Information card for entry 2018959

Structure parameters

• Chemical name: (2<i>S</i>,3<i>S</i>)-2,6-Dimethylheptane-1,3-diol
• Formula: C9 H20 O2
• Calculated formula: C9 H20 O2
• SMILES: OC[C@@H]([C@H](CCC(C)C)O)C
• Title of publication: (2<i>S</i>,3<i>S</i>)-2,6-Dimethylheptane-1,3-diol, the oxygenated side chain of 22(<i>S</i>)-hydroxycholestrol, and its synthetic precursor (<i>R</i>)-4-benzyl-3-[(2<i>R</i>,3<i>S</i>)-3-hydroxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
• Authors of publication: Høgmoen Åstrand, Ove Alexander; Iqbal, Zeshan; Sandberg, Marcel; Kase, Eili T.; Görbitz, Carl Henrik; Rongved, Pål
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 647 - 650
• a: 5.964 ± 0.002 Å
• b: 9.777 ± 0.004 Å
• c: 17.469 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.6 ± 0.6 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• 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: 0.031
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes