Information card for entry 7158471

Structure parameters

• Formula: C14 H15 N O3 S
• Calculated formula: C14 H15 N O3 S
• SMILES: S1(=O)(=NC2=C(C(=O)CCC2)c2c1ccc(OC)c2)C
• Title of publication: Rhodium(III)-catalyzed cascade C-H functionalization/annulation of sulfoximines with iodonium ylides for the synthesis of cyclohexanone-1,2-benzothiazines.
• Authors of publication: Chen, Lu; Wang, Zhichao; Wang, Yangyang; Hao, Liqiang; Xu, Xiaobo; Wu, Gaorong; Ji, Yafei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 887 - 894
• a: 10.3951 ± 0.0005 Å
• b: 8.7516 ± 0.0004 Å
• c: 14.2044 ± 0.0006 Å
• α: 90°
• β: 95.671 ± 0.001°
• γ: 90°
• Cell volume: 1285.9 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.09
• 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