Information card for entry 1554321

Structure parameters

• Formula: C38 H28 N2 O4 S
• Calculated formula: C38 H28 N2 O4 S
• SMILES: S1O[C@@H]2N([C@@H](C(=O)c3ccccc3)[C@@H]([C@]32C(=O)N(c2c3cccc2)Cc2ccccc2)C(=O)c2ccccc2)c2c1cccc2
• Title of publication: Enantioselective [3 + 2] cycloaddition and rearrangement of thiazolium salts to synthesize thiazole and 1,4-thiazine derivatives
• Authors of publication: Zhang, Xiying; Liu, Xiaohua; Zhang, Jianlin; Zhang, Dong; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2126
• a: 14.8962 ± 0.0011 Å
• b: 11.3205 ± 0.0008 Å
• c: 20.153 ± 0.002 Å
• α: 90°
• β: 102.279 ± 0.009°
• γ: 90°
• Cell volume: 3320.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No