Information card for entry 7152870

Structure parameters

• Formula: C16 H23 N O4 S
• Calculated formula: C16 H23 N O4 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CCC[C@]21[C@@H]([C@@H](CCC2)O)O
• 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: 9.829 ± 0.0004 Å
• b: 9.8991 ± 0.0004 Å
• c: 16.3718 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1592.95 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No