Information card for entry 7248728

Structure parameters

• Chemical name: Methyl 2-ethyl-4-((2-ethyl-3-(methoxycarbonyl)-1,1-dioxido-4-oxo-3,4-dihydro- 2H-benzo[e][1,2]thiazin-3-yl)oxy)-2H-benzo[e][1,2]thiazine-3-carboxylate 1,1-dioxide
• Formula: C24 H24 N2 O10 S2
• Calculated formula: C24 H24 N2 O10 S2
• SMILES: S1(=O)(=O)N(C(OC2=C(N(S(=O)(=O)c3ccccc23)CC)C(=O)OC)(C(=O)c2c1cccc2)C(=O)OC)CC
• 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: 8.0501 ± 0.0009 Å
• b: 11.7489 ± 0.0015 Å
• c: 14.8904 ± 0.0019 Å
• α: 107.833 ± 0.004°
• β: 102.961 ± 0.003°
• γ: 97.54 ± 0.004°
• Cell volume: 1275.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No