Information card for entry 7226498

Structure parameters

• Formula: C29 H48 Cl2 O2
• Calculated formula: C29 H48 Cl2 O2
• SMILES: Cl[C@]12C[C@H](CC[C@]1(C)[C@@H]1[C@H]([C@H]3[C@](CC1)([C@@H]([C@@H](CCCC(C)C)C)CC3)C)C[C@H]2Cl)OC(=O)C
• Title of publication: A simple and highly diasteroselective approach for the vicinal dichlorination of functional olefins
• Authors of publication: Zeng, Xianghua; Gong, Chunhua; Zhang, Junyong; Xie, Jingli
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 88
• Pages of publication: 85182
• a: 10.249 ± 0.0006 Å
• b: 7.6979 ± 0.0004 Å
• c: 19.7126 ± 0.0011 Å
• α: 90°
• β: 95.778 ± 0.006°
• γ: 90°
• Cell volume: 1547.34 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No