Information card for entry 1534112

Structure parameters

• Formula: C21 H21 N O5 S
• Calculated formula: C21 H21 N O5 S
• SMILES: S1(=O)(=O)N[C@](c2c1cccc2)(C(=O)OCC)[C@@H](C=C)C(=O)c1ccc(cc1)C
• Title of publication: Highly Regio-, Diastereo-, and Enantioselective Mannich Reaction of Allylic Ketones and Cyclic Ketimines: Access to Chiral Benzosultam.
• Authors of publication: Qiao, Baokun; Huang, Yin-Jun; Nie, Jing; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4608 - 4611
• a: 11.3632 ± 0.0014 Å
• b: 11.802 ± 0.0015 Å
• c: 15.831 ± 0.002 Å
• α: 90°
• β: 109.817 ± 0.002°
• γ: 90°
• Cell volume: 1997.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1041
• 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