Information card for entry 1554308

Structure parameters

• Formula: C28 H26 F N O8 S
• Calculated formula: C28 H26 F N O8 S
• SMILES: S(=O)(=O)(N1[C@@H](c2c([C@@H]1COC(=O)c1ccc(F)cc1)cccc2)C(C(=O)OC)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](c2c([C@H]1COC(=O)c1ccc(F)cc1)cccc2)C(C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: Diastereoselective synthesis of cis-1,3-disubstituted isoindolines via a highly site-selective tandem cyclization reaction
• Authors of publication: Xing, Siyang; Cui, Hong; Qin, Jiajing; Gu, Nan; Zhang, Bowei; Wang, Kui; Wang, Ying; Xia, Li; Wang, Yumeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 1950
• a: 8.2423 ± 0.0002 Å
• b: 18.2962 ± 0.0006 Å
• c: 34.5544 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5210.9 ± 0.3 ų
• Cell temperature: 117.5 ± 0.3 K
• Ambient diffraction temperature: 117.5 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No