Information card for entry 2233436

Structure parameters

• Chemical name: 3-[4-(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)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate
• Formula: C32 H34 N3 O4 S
• Calculated formula: C32 H34 N3 O4 S
• Title of publication: 3-[4-(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)phenyl]-2-hydroxy-1-mesitylprop-2-en-1-one hexane hemisolvate
• Authors of publication: Bukhari, Mujahid Hussain; Ahmad, Matloob; Siddiqui, Hamid Latif; Gul, Salman; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o460 - o461
• a: 7.1772 ± 0.0002 Å
• b: 23.2178 ± 0.0005 Å
• c: 16.774 ± 0.0004 Å
• α: 90°
• β: 99.526 ± 0.001°
• γ: 90°
• Cell volume: 2756.66 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes