Information card for entry 2018960

Structure parameters

• Chemical name: (<i>R</i>)-4-Benzyl-3-[(2<i>R</i>,3<i>S</i>)-3-hydroxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
• Formula: C19 H27 N O4
• Calculated formula: C19 H27 N O4
• SMILES: C[C@@H](C(=O)N1[C@@H](COC1=O)Cc1ccccc1)[C@H](CCC(C)C)O
• 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: 11.459 ± 0.003 Å
• b: 5.7077 ± 0.0013 Å
• c: 15.247 ± 0.003 Å
• α: 90°
• β: 103.827 ± 0.003°
• γ: 90°
• Cell volume: 968.3 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes