Information card for entry 7132300

Structure parameters

• Formula: C18 H13 N O4 S
• Calculated formula: C18 H13 N O4 S
• SMILES: C1(=O)c2ccccc2C(C2=COC(=O)O2)(c2ccc(cc2)SC)N1
• Title of publication: Rhodium-catalyzed divergent dehydroxylation/alkenylation of hydroxyisoindolinones with vinylene carbonate
• Authors of publication: Nan, Jiang; Liang, Lu
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 18.3299 ± 0.0018 Å
• b: 18.3299 ± 0.0018 Å
• c: 10.8617 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3649.4 ± 0.7 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No