Information card for entry 7158920

Structure parameters

• Formula: C39 H35 Cl N2 O5 S2
• Calculated formula: C39 H35 Cl N2 O5 S2
• SMILES: S1/C([C@]2(NC(=O)OC(C)(C)C)C(=O)N(c3c2ccc(Cl)c3)Cc2ccccc2)=C(\O/C(=C/C(=O)c2ccccc2)SCC1)c1ccccc1
• Title of publication: A copper-catalyzed three-component reaction of dithioacetals with diazo ketones and ketimines
• Authors of publication: Sha, Hong-Kai; Qian, Yu; Yang, Xiangji; Dong, Kuiyong; Xu, Xinfang; Hu, Wenhao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.7902 ± 0.0002 Å
• b: 15.7345 ± 0.0004 Å
• c: 21.217 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3602.19 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No