Information card for entry 1542766

Structure parameters

• Formula: C14 H15 N O S
• Calculated formula: C14 H15 N O S
• SMILES: S1c2ccccc2NC2=C1C(=O)CC(C2)(C)C
• Title of publication: The involvement of the trisulfur radical anion in electron-catalyzed sulfur insertion reactions: facile synthesis of benzothiazine derivatives under transition metal-free conditions
• Authors of publication: Gu, Zheng-Yang; Cao, Jia-Jia; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4067
• a: 17.501 ± 0.0019 Å
• b: 5.6716 ± 0.0006 Å
• c: 12.6807 ± 0.0014 Å
• α: 90°
• β: 104.641 ± 0.003°
• γ: 90°
• Cell volume: 1217.8 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No