Information card for entry 7248726

Structure parameters

• Chemical name: Methyl 2-(3-chlorophenethyl)-4-((2-(3-chlorophenethyl)-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: C34 H26 Cl2 N2 O10 S2
• Calculated formula: C34 H26 Cl2 N2 O10 S2
• SMILES: Clc1cc(CN2S(=O)(=O)c3ccccc3C(=C2C(=O)OC)OC2(N(S(=O)(=O)c3c(C2=O)cccc3)Cc2cc(Cl)ccc2)C(=O)OC)ccc1
• 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: 8.4275 ± 0.0007 Å
• b: 12.5962 ± 0.0012 Å
• c: 17.3509 ± 0.0016 Å
• α: 71.203 ± 0.005°
• β: 87.757 ± 0.004°
• γ: 77.684 ± 0.005°
• Cell volume: 1702.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No