Information card for entry 1505650

Structure parameters

• Formula: C21 H31 N O2 S
• Calculated formula: C21 H31 N O2 S
• SMILES: S1(=O)Nc2c([C@H]([C@@H]1CC=C)[C@H](CCC=C(C)C)C)cc(cc2OC)C
• Title of publication: A stereospecific synthesis of chiral cyclic sulfinamides.
• Authors of publication: Harmata, Michael; Zheng, Pinguan
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 25
• Pages of publication: 5251 - 5253
• a: 6.9809 ± 0.0013 Å
• b: 9.8145 ± 0.0018 Å
• c: 29.979 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No