Information card for entry 1507012

Structure parameters

• Formula: C35 H54 O2
• Calculated formula: C35 H54 O2
• SMILES: O1[C@H]([C@H]([C@@H]2[C@]3(CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]45C)[C@@H]3CC2)C)C)[C@H](CC[C@@H]1C1CCCCC1)C(=C)C
• Title of publication: Highly efficient chemical kinetic resolution of bishomoallylic alcohols: synthesis of (R)-sulcatol.
• Authors of publication: Chen, Shui-Ling; Hu, Qi-Ying; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3365 - 3367
• a: 6.2915 ± 0.001 Å
• b: 16.082 ± 0.003 Å
• c: 30.679 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3104.1 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1117
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No