Information card for entry 2215693

Structure parameters

• Common name: 3-Benzylamino-1,2-benzisothiazole 1,1-dioxide
• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• SMILES: S1(=O)(=O)N=C(NCc2ccccc2)c2c1cccc2
• Title of publication: 3-Benzylamino-1,2-benzisothiazole 1,1-dioxide
• Authors of publication: Siddiqui, Waseeq Ahmad; Ahmad, Saeed; Siddiqui, Hamid Latif; Tariq, Muhammad Ilyas; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4001
• a: 7.061 ± 0.003 Å
• b: 7.052 ± 0.002 Å
• c: 24.959 ± 0.011 Å
• α: 90°
• β: 93.997 ± 0.018°
• γ: 90°
• Cell volume: 1239.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes