Information card for entry 4021507

Structure parameters

• Formula: C22 H34 N2 O3 S
• Calculated formula: C22 H34 N2 O3 S
• SMILES: S(=O)(=O)(NN=C[C@]1([C@@H]2[C@H](OC)CCCC2)CC(CC1)(C)C)c1ccc(cc1)C.S(=O)(=O)(NN=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: 7.7747 ± 0.0003 Å
• b: 10.2153 ± 0.0004 Å
• c: 14.7689 ± 0.0006 Å
• α: 81.897 ± 0.001°
• β: 88.927 ± 0.001°
• γ: 68.981 ± 0.001°
• Cell volume: 1083.34 ± 0.07 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No