Information card for entry 1502275

Structure parameters

• Formula: C22 H28 N2 O2 S
• Calculated formula: C22 H28 N2 O2 S
• SMILES: S(c1ccccc1)[C@@H]1C(=N\N2C(=O)O[C@@H]3C[C@H]4CC[C@@]23C4(C)C)/CCCC1
• Title of publication: Catalytic asymmetric addition of thiols to nitrosoalkenes leading to chiral non-racemic α-sulfenyl ketones.
• Authors of publication: Hatcher, John M.; Kohler, Mark C.; Coltart, Don M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3810 - 3813
• a: 12.1885 ± 0.0002 Å
• b: 21.5857 ± 0.0004 Å
• c: 23.1276 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6084.81 ± 0.18 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No