Information card for entry 7158583

Structure parameters

• Formula: C12 H14 O5 S
• Calculated formula: C12 H14 O5 S
• SMILES: S1[C@H]([C@@H]([C@H](O)C1)C(=O)c1occc1)C(=O)OCC.S1[C@@H]([C@H]([C@@H](O)C1)C(=O)c1occc1)C(=O)OCC
• 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: 6.8434 ± 0.0007 Å
• b: 10.0084 ± 0.0008 Å
• c: 10.5726 ± 0.0009 Å
• α: 73.419 ± 0.003°
• β: 75.274 ± 0.004°
• γ: 72.063 ± 0.003°
• Cell volume: 649.21 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No