Information card for entry 2234768

Structure parameters

• Chemical name: [2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin- 3-yl](phenyl)methanone
• Formula: C22 H15 Cl2 N O4 S
• Calculated formula: C22 H15 Cl2 N O4 S
• SMILES: Clc1c(CN2S(=O)(=O)c3ccccc3C(=C2C(=O)c2ccccc2)O)cc(Cl)cc1
• Title of publication: [2-(2,5-Dichlorobenzyl)-4-hydroxy-1,1-dioxo-2<i>H</i>-1,2-benzothiazin-3-yl](phenyl)methanone
• Authors of publication: Sattar, Nazia; Siddiqui, Hamid Latif; Ahmad, Matloob; Akram, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1359
• a: 12.8172 ± 0.0005 Å
• b: 9.9215 ± 0.0004 Å
• c: 16.7155 ± 0.0005 Å
• α: 90 ± 0.002°
• β: 110.511 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 1990.89 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes