Information card for entry 1571669

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• SMILES: S(=O)(=O)(N1c2c3ccccc3oc2[C@@H](c2ccccc2)CC(=C=CCC)C1)C
• Title of publication: Palladium-catalyzed asymmetric [4 + 3] cycloaddition of methylene-trimethylenemethane: access to seven-membered exocyclic axially chiral allenes.
• Authors of publication: Wu, Yafei; Wang, Zhuo; Shan, Yuqian; Ma, Yukun; Li, Teng; Yuan, Chunhao; Guo, Hongchao; Mao, Biming
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 9703 - 9708
• a: 10.9922 ± 0.0002 Å
• b: 11.1557 ± 0.0002 Å
• c: 16.1415 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1979.36 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No