Information card for entry 4027156

Structure parameters

• Formula: C7 H5 N O S
• Calculated formula: C7 H5 N O S
• SMILES: S1c2ccccc2C(=O)N1
• Title of publication: Concise Approach to Benzisothiazol-3(2H)-one via Copper-Catalyzed Tandem Reaction of o-Bromobenzamide and Potassium Thiocyanate in Water
• Authors of publication: Fei Wang; Chao Chen; Geng Deng; Chanjuan Xi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4148 - 4151
• a: 6.9074 ± 0.0014 Å
• b: 8.0365 ± 0.0016 Å
• c: 12.211 ± 0.002 Å
• α: 101.66 ± 0.03°
• β: 92.96 ± 0.03°
• γ: 96.79 ± 0.03°
• Cell volume: 657.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No