Information card for entry 7248727

Structure parameters

• Chemical name: Methyl 4-((3-(methoxycarbonyl)-1,1-dioxido-4-oxo-2-phenethyl-3,4-dihydro- 2H-benzo[e][1,2]thiazin-3-yl)oxy)-2-phenethyl-2H-benzo[e][1,2]thiazine-3 -carboxylate 1,1-dioxide
• Formula: C34 H28 N2 O10 S2
• Calculated formula: C34 H28 N2 O10 S2
• 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: 8.112 ± 0.004 Å
• b: 17.079 ± 0.01 Å
• c: 22.56 ± 0.013 Å
• α: 90°
• β: 96.896 ± 0.017°
• γ: 90°
• Cell volume: 3103 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.192
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No