Information card for entry 2227700

Structure parameters

• Chemical name: 4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2<i>H</i>-1,2- benzothiazine 1,1-dioxide
• Formula: C25 H21 N O7 S
• Calculated formula: C25 H21 N O7 S
• SMILES: S1(=O)(=O)N(C(C(=O)c2cccc(OC)c2)=C(O)c2c1cccc2)CC(=O)c1cc(OC)ccc1
• Title of publication: 4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2<i>H</i>-1,2-benzothiazine 1,1-dioxide
• Authors of publication: Gul, Salman; Siddiqui, Hamid Latif; Ahmad, Matloob; Nisar, Muhammad; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2314 - o2315
• a: 10.3169 ± 0.0002 Å
• b: 10.6923 ± 0.0003 Å
• c: 11.6867 ± 0.0003 Å
• α: 115.596 ± 0.0011°
• β: 105.804 ± 0.0014°
• γ: 97.6128 ± 0.0013°
• Cell volume: 1071.22 ± 0.05 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: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes