Information card for entry 7152867

Structure parameters

• Formula: C25 H42 Cl2 O8
• Calculated formula: C25 H42 Cl2 O8
• SMILES: C1(=O)CCC[C@]2([C@H]([C@H](CC(C)(C)C2)O)O)O1.C1(=O)CCC[C@@]2([C@@H]([C@@H](CC(C)(C)C2)O)O)O1.C(Cl)Cl
• Title of publication: Diastereoselective synthesis of vicinal cis-dihydroxyheterospirocycles by one-pot epoxidation/spirocyclization of C(3)-functionalized cyclohex-2-en-1-ols.
• Authors of publication: Yeh, Ming-Chang P; Liang, Chia-Jung; Liu, Cheng-Yuan; Shih, Ya-Fon; Lee, I-Chen; Liu, Hsiang-Fang; Wang, Jeng-Long
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 3393 - 3399
• a: 9.0166 ± 0.0005 Å
• b: 29.3472 ± 0.0017 Å
• c: 10.9981 ± 0.0006 Å
• α: 90°
• β: 108.743 ± 0.002°
• γ: 90°
• Cell volume: 2755.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0862
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No