Information card for entry 1573995

Structure parameters

• Formula: C23 H18 N2 O3 S
• Calculated formula: C23 H18 N2 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)c1n(/N=C/c2ccccc2C(=O)C)c2c(c1)cccc2
• Title of publication: Atroposelective [4+1] annulation for the synthesis of isotopic isoindolinones bearing both central and axial chirality.
• Authors of publication: Gu, Jun; Zhang, Li-Hong; Zhuang, Hong-Feng; He, Ying
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 5735 - 5744
• a: 11.0055 ± 0.0004 Å
• b: 12.1682 ± 0.0005 Å
• c: 14.8532 ± 0.0006 Å
• α: 90°
• β: 104.525 ± 0.002°
• γ: 90°
• Cell volume: 1925.52 ± 0.13 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.036
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No