Information card for entry 2227538

Structure parameters

• Chemical name: Isopropyl 2-(3,4-dimethyl-5,5-dioxo-4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin- 2-yl)acetate
• Formula: C16 H19 N3 O4 S
• Calculated formula: C16 H19 N3 O4 S
• SMILES: S1(=O)(=O)N(c2c(nn(c2C)CC(=O)OC(C)C)c2c1cccc2)C
• Title of publication: Isopropyl (3,4-dimethyl-5,5-dioxo-4<i>H</i>-pyrazolo[4,3-<i>c</i>][1,2]benzothiazin-2-yl)acetate
• Authors of publication: Aslam, Sana; Ahmad, Matloob; Siddiqui, Hamid Latif; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2630
• a: 7.637 ± 0.0002 Å
• b: 8.5412 ± 0.0002 Å
• c: 13.3096 ± 0.0004 Å
• α: 98.4584 ± 0.0018°
• β: 97.487 ± 0.0013°
• γ: 95.9599 ± 0.0017°
• Cell volume: 844.69 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes