Information card for entry 7158584

Structure parameters

• Formula: C17 H20 O6 S
• Calculated formula: C17 H20 O6 S
• 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: 41.99 ± 0.011 Å
• b: 7.821 ± 0.002 Å
• c: 10.606 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3483.1 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No