Information card for entry 7158585

Structure parameters

• Formula: C14 H12 Cl2 O4 S
• Calculated formula: C14 H12 Cl2 O4 S
• SMILES: Clc1ccc(C(=O)[C@@H]2[C@H](SC[C@@H]2O)C(=O)OC=C)cc1Cl.Clc1ccc(C(=O)[C@H]2[C@@H](SC[C@H]2O)C(=O)OC=C)cc1Cl
• Title of publication: Stereoselective synthesis of tri-substituted tetrahydrothiophenes and their in silico binding against mycobacterial protein tyrosine phosphatase B
• Authors of publication: Jain, Anshul; Maji, Sushobhan; Shukla, Khyati; Kumari, Akanksha; Garg, Shivani; Metre, Ramesh K.; Bhattacharyya, Sudipta; Rana, Nirmal K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.7389 ± 0.0012 Å
• b: 14.205 ± 0.003 Å
• c: 32.179 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3080.4 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No