Information card for entry 7227671

Structure parameters

• Formula: C25 H24 N2 O4 S
• Calculated formula: C25 H24 N2 O4 S
• SMILES: S1(=O)(=O)N(c2c([C@]31[C@H]([C@@H](N[C@@H]3c1ccccc1)C(=O)OC)c1ccccc1)cccc2)C
• Title of publication: Cu(ii)/DM-Segphos catalyzed asymmetric 1,3-dipolar cycloaddition of benzoisothiazole-2,2-dioxide-3-ylidenes and azomethine ylides
• Authors of publication: Li, Feifei; Cao, Guorui; Gao, Yanfeng; Teng, Dawei
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 10816
• a: 9.1382 ± 0.0013 Å
• b: 9.8141 ± 0.0015 Å
• c: 24.597 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2205.9 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0342
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No