Information card for entry 4021506

Structure parameters

• Formula: C22 H34 N2 O3 S
• Calculated formula: C22 H34 N2 O3 S
• SMILES: S(=O)(=O)(N/N=C/[C@@]1([C@@H]2[C@H](OC)CCCC2)CC(CC1)(C)C)c1ccc(cc1)C.S(=O)(=O)(N/N=C/[C@]1([C@H]2[C@@H](OC)CCCC2)CC(CC1)(C)C)c1ccc(cc1)C
• Title of publication: Scope and Facial Selectivity of the Prins-Pinacol Synthesis of Attached Rings
• Authors of publication: Larry E. Overman; Emile J. Velthuisen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1581 - 1587
• a: 16.6634 ± 0.0019 Å
• b: 6.5904 ± 0.0008 Å
• c: 20.015 ± 0.002 Å
• α: 90°
• β: 98.633 ± 0.002°
• γ: 90°
• Cell volume: 2173.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No