Information card for entry 7159959

Structure parameters

• Formula: C20 H16 Br N O3 S2
• Calculated formula: C20 H16 Br N O3 S2
• Title of publication: Supported-amine Catalyzed Cascade Synthesis of Spiro-Thiazolone-Tetrahydrothiophenes: Assessing HSA Activity
• Authors of publication: Jain, Anshul; Yadav, Vinay K.; Kumari, Akanksha; Saha, Suman K.; Metre, Ramesh K.; Bhattacharyya, Sudipta; Rana, Nirmal K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 14.0219 ± 0.0003 Å
• b: 7.5128 ± 0.0002 Å
• c: 19.5632 ± 0.0005 Å
• α: 90°
• β: 110.926 ± 0.001°
• γ: 90°
• Cell volume: 1924.93 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No