Information card for entry 7158919

Structure parameters

• Formula: C39 H37 Br N2 O5 S2
• Calculated formula: C39 H37 Br N2 O5 S2
• SMILES: Brc1cc2C(NC(=O)OC(C)(C)C)(C(=O)N(c2cc1)Cc1ccccc1)C(=C(OC(=C\C(=O)c1ccccc1)\SC)\c1ccccc1)/SC
• 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: 10.1834 ± 0.0002 Å
• b: 12.1739 ± 0.0002 Å
• c: 15.8758 ± 0.0002 Å
• α: 92.9 ± 0.001°
• β: 107.451 ± 0.001°
• γ: 105.81 ± 0.002°
• Cell volume: 1787.67 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No