Information card for entry 2235954

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>-(2-fluorobenzyl)acetamide
• Formula: C20 H19 F N4 O3 S
• Calculated formula: C20 H19 F N4 O3 S
• SMILES: c12ccccc1c1c(c(C)n(CC(=O)NCc3c(cccc3)F)n1)N(C)S2(=O)=O
• 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>-(2-fluorobenzyl)acetamide
• Authors of publication: Ahmad, Matloob; Siddiqui, Hamid Latif; Ahmad, Naveed; Aslam, Sana; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2470 - o2471
• a: 27.4331 ± 0.0015 Å
• b: 7.4519 ± 0.0005 Å
• c: 9.2598 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes