Information card for entry 7248725

Structure parameters

• Chemical name: Methyl 4-((3-(methoxycarbonyl)-2-methyl-1,1-dioxido-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazin-3-yl)oxy)-2-methyl-2H-benzo[e][1,2]thiazine-3-carboxylate1,1-dioxide
• Formula: C22 H20 N2 O10 S2
• Calculated formula: C22 H20 N2 O10 S2
• SMILES: S1(=O)(=O)N([C@@](OC2=C(N(S(=O)(=O)c3ccccc23)C)C(=O)OC)(C(=O)c2c1cccc2)C(=O)OC)C
• Title of publication: Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies
• Authors of publication: Fatima, Muqudis; Siddiqui, Waseeq Ahmad; Choudhary, Muhammad Iqbal; Ashraf, Adnan; Niaz, Shanawer; Raza, Muhammad Asam; Alam, Seikh Mafiz; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Dahlous, Kholood Ahmed
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 16935 - 16944
• a: 9.1249 ± 0.0017 Å
• b: 12.094 ± 0.002 Å
• c: 10.995 ± 0.002 Å
• α: 90°
• β: 108.971 ± 0.011°
• γ: 90°
• Cell volume: 1147.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No