Information card for entry 7152871

Structure parameters

• Formula: C18 H27 N O4 S
• Calculated formula: C18 H27 N O4 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CCC[C@]21[C@@H]([C@@H](CC(C)(C)C2)O)O.c1(ccc(C)cc1)S(=O)(=O)N1CCC[C@@]21[C@H]([C@H](CC(C)(C)C2)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: 9.9411 ± 0.0004 Å
• b: 14.1752 ± 0.0005 Å
• c: 14.3185 ± 0.0006 Å
• α: 66.168 ± 0.002°
• β: 82.006 ± 0.001°
• γ: 90.097 ± 0.002°
• Cell volume: 1824.01 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.2953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No