Information card for entry 2211100

Structure parameters

• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)Cc1ccccc1
• Title of publication: 2-Benzyl-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide
• Authors of publication: Wen, Hui-Liang; Zuo, Jun-Hui; Ding, Liang; Lai, Bo-Wen; Liu, Chong-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5061 - o5062
• a: 6.6073 ± 0.0018 Å
• b: 10.223 ± 0.003 Å
• c: 18.221 ± 0.005 Å
• α: 90°
• β: 98.459 ± 0.004°
• γ: 90°
• Cell volume: 1217.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes