Information card for entry 7158954

Structure parameters

• Formula: C17 H15 N O3 S
• Calculated formula: C17 H15 N O3 S
• SMILES: S(C(=O)C)C1N(C(=O)c2c1cccc2)c1ccc(OC)cc1
• Title of publication: A Brønsted acid-catalyzed thioacid addition to in situ generated aldimine for the synthesis of isoindolinones with N,S-acetal framework
• Authors of publication: Sadhu, Milon Mohan; Khajuria, Chhavi; Singh, Vinod K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.1813 ± 0.0004 Å
• b: 17.3871 ± 0.0007 Å
• c: 8.5577 ± 0.0004 Å
• α: 90°
• β: 103.498 ± 0.002°
• γ: 90°
• Cell volume: 1473.07 ± 0.11 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 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: 0.0375
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No