Information card for entry 1554323

Structure parameters

• Formula: C30 H22 Cl N O2 S
• Calculated formula: C30 H22 Cl N O2 S
• SMILES: Clc1ccc([C@@H]2[C@H]([C@@H]3Sc4ccccc4N3[C@H]2C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
• 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: 10.4185 ± 0.0009 Å
• b: 15.4927 ± 0.0012 Å
• c: 15.8277 ± 0.0018 Å
• α: 90°
• β: 95.756 ± 0.008°
• γ: 90°
• Cell volume: 2541.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.2762
• Weighted residual factors for all reflections included in the refinement: 0.3105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No