Information card for entry 2233342

Structure parameters

• Chemical name: 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2- yl)methyl]benzonitrile
• Formula: C23 H16 N2 O4 S
• Calculated formula: C23 H16 N2 O4 S
• SMILES: S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)c1ccccc1)Cc1cc(ccc1)C#N
• Title of publication: 3-[(3-Benzoyl-4-hydroxy-1,1-dioxo-2<i>H</i>-1λ^6^,2-benzothiazin-2-yl)methyl]benzonitrile
• Authors of publication: Sattar, Nazia; Siddiqui, Hamid Latif; Hussain, Tanvir; Aslam, Sana; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o91
• a: 12.29 ± 0.0002 Å
• b: 24.797 ± 0.0006 Å
• c: 25.608 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7804.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes