Information card for entry 1554324

Structure parameters

• Formula: C31 H56 F6 Mg N4 O14 S2
• Calculated formula: C31 H56 F6 Mg N4 O14 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[Mg]123([O]=N4([C@H](C(=[O]2)NC2CCCC2)CCCC4)CCCN2(=[O]3)CCCC[C@H]2C(=[O]1)NC1CCCC1)([OH2])[OH2].O=C(OCC)C
• 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: 9.2007 ± 0.0002 Å
• b: 9.2791 ± 0.0004 Å
• c: 14.237 ± 0.0005 Å
• α: 97.598 ± 0.003°
• β: 91.193 ± 0.003°
• γ: 97.349 ± 0.003°
• Cell volume: 1194.02 ± 0.07 ų
• Cell temperature: 139 K
• Ambient diffraction temperature: 139 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No