Information card for entry 7160149

Structure parameters

• Formula: C3.85 H2.67 I0.3 O0.3 S0.3
• Calculated formula: C3.85185 H2.66667 I0.296296 O0.296296 S0.296296
• Title of publication: Carbonyldiimidazole (CDI) Promoted Direct and Instantaneous Thio-esterification of Carboxylic Acid and Thiol at Ambient Temperature
• Authors of publication: Bera, Biman; Goswami, Upasi; Sk, Sujan; Bera, Mrinal K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 18.834 ± 0.003 Å
• b: 7.9364 ± 0.0013 Å
• c: 17.557 ± 0.003 Å
• α: 90°
• β: 103.605 ± 0.006°
• γ: 90°
• Cell volume: 2550.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No