Information card for entry 2228787

Structure parameters

• Chemical name: <i>N</i>'-(2-Chlorobenzylidene)-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)acetohydrazide
• Formula: C20 H18 Cl N5 O3 S
• Calculated formula: C20 H18 Cl N5 O3 S
• SMILES: O=C(Cn1nc2c(c1C)N(C)S(=O)(=O)c1c2cccc1)N/N=C/c1ccccc1Cl
• Title of publication: <i>N</i>'-(2-Chlorobenzylidene)-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)acetohydrazide
• Authors of publication: Ahmad, Matloob; Siddiqui, Hamid Latif; Khattak, Manzoor Iqbal; Ahmad, Saeed; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o218 - o219
• a: 11.4881 ± 0.0002 Å
• b: 12.7518 ± 0.0003 Å
• c: 15.569 ± 0.0004 Å
• α: 71.2778 ± 0.0011°
• β: 78.6837 ± 0.0013°
• γ: 70.4911 ± 0.0012°
• Cell volume: 2025.92 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes