Information card for entry 4023259

Structure parameters

• Formula: C15 H13 N O S
• Calculated formula: C15 H13 N O S
• SMILES: S1c2ccccc2CN(C1=O)Cc1ccccc1
• Title of publication: Synthesis of 3-Substituted-3,4-dihydro-2H-1,3-benzothiazin- 2-ones via a Highly Regioselective Palladium-Catalyzed Carbonylation of 2-Substituted-2,3-dihydro-1,2-benzisothiazoles
• Authors of publication: Gwenaella Rescourio; Howard Alper
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1612 - 1615
• a: 11.222 ± 0.003 Å
• b: 6.1059 ± 0.0015 Å
• c: 18.885 ± 0.005 Å
• α: 90°
• β: 101.542 ± 0.004°
• γ: 90°
• Cell volume: 1267.9 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0742
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No