Information card for entry 1547454

Structure parameters

• Formula: C25 H23 N O7 S
• Calculated formula: C25 H23 N O7 S
• SMILES: S(=O)(=O)(N1[C@H](c2c(cccc2)[C@H]1c1cc2OCOc2cc1O)CC(=O)OC)c1ccc(cc1)C
• Title of publication: Enantio- and Diastereoselective Betti/aza-Michael Sequence: Single Operated Preparation of Chiral 1,3-Disubstituted Isoindolines.
• Authors of publication: Takizawa, Shinobu; Sako, Makoto; Abozeid, Mohamed Ahmed; Kishi, Kenta; Wathsala, H. D. P.; Hirata, Shuichi; Murai, Kenichi; Fujioka, Hiromichi; Sasai, Hiroaki
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5426 - 5429
• a: 9.60806 ± 0.00017 Å
• b: 11.4151 ± 0.0002 Å
• c: 20.1805 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2213.34 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0275
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No