Information card for entry 2236290

Structure parameters

• Chemical name: 2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3- <i>c</i>][1,2]benzothiazin-2-yl)-<i>N</i>-(3-methoxybenzyl)acetamide
• Formula: C21 H22 N4 O4 S
• Calculated formula: C21 H22 N4 O4 S
• SMILES: S1(=O)(=O)N(c2c(nn(c2C)CC(=O)NCc2cc(OC)ccc2)c2c1cccc2)C
• Title of publication: 2-(3,4-Dimethyl-5,5-dioxo-2<i>H</i>,4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)-<i>N</i>-(3-methoxybenzyl)acetamide
• Authors of publication: Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Aslam, Sana; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3064 - o3065
• a: 8.6541 ± 0.0001 Å
• b: 25.8809 ± 0.0003 Å
• c: 18.3892 ± 0.0002 Å
• α: 90°
• β: 92.208 ± 0.001°
• γ: 90°
• Cell volume: 4115.68 ± 0.08 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: 0.0465
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes