Information card for entry 1573998

Structure parameters

• Formula: C23 H18 N2 O3 S
• Calculated formula: C23 H18 N2 O3 S
• SMILES: S(=O)(=O)(c1n(N2C(=O)c3c([C@H]2C)cccc3)c2c(cccc2)c1)c1ccccc1
• 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: 8.3907 ± 0.0004 Å
• b: 12.8791 ± 0.0006 Å
• c: 9.7624 ± 0.0004 Å
• α: 90°
• β: 111.393 ± 0.001°
• γ: 90°
• Cell volume: 982.28 ± 0.08 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No