Information card for entry 7230705

Structure parameters

• Formula: C13 H10 Cl N O S
• Calculated formula: C13 H10 Cl N O S
• Title of publication: Synthesis of dibenzothiazines from sulfides by one-pot N,O-transfer and intramolecular C‒H amination
• Authors of publication: Ma, Yan-Na; Guo, Chen-Yang; Zhao, Qianyi; Zhang, Jie; Chen, Xuenian
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 2953
• a: 10.4863 ± 0.0002 Å
• b: 9.6208 ± 0.0002 Å
• c: 12.383 ± 0.0002 Å
• α: 90°
• β: 111.484 ± 0.002°
• γ: 90°
• Cell volume: 1162.48 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No