Information card for entry 2227886

Structure parameters

• Chemical name: 4-Hydroxy-2-[(4-iodobenzoyl)methyl]-3-(3-methoxybenzoyl)-2<i>H</i>- 1,2-benzothiazine 1,1-dioxide
• Formula: C24 H18 I N O6 S
• Calculated formula: C24 H18 I N O6 S
• SMILES: Ic1ccc(C(=O)CN2S(=O)(=O)c3ccccc3C(=C2C(=O)c2cc(OC)ccc2)O)cc1
• Title of publication: 4-Hydroxy-2-[(4-iodobenzoyl)methyl]-3-(3-methoxybenzoyl)-2<i>H</i>-1,2-benzothiazine 1,1-dioxide
• Authors of publication: Gul, Salman; Siddiqui, Hamid Latif; Ahmad, Matloob; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2327
• a: 9.7392 ± 0.0002 Å
• b: 11.5288 ± 0.0003 Å
• c: 20.4634 ± 0.0004 Å
• α: 90°
• β: 100.529 ± 0.0011°
• γ: 90°
• Cell volume: 2258.97 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes