Information card for entry 1546621

Structure parameters

• Chemical name: MSU0049
• Formula: C25 H25 Cl N2 O4 S2
• Calculated formula: C25 H25 Cl N2 O4 S2
• SMILES: Clc1ccc(/C=C2/CN(S(=O)(=O)c3ccc(cc3)C)CN(S(=O)(=O)c3ccc(cc3)C)C2)cc1
• Title of publication: Catalytic [2+2+2] Cycloaddition with Indium(III)-Activated Formaldimines: A Practical and Selective Access to Hexahydropyrimidines and 1,3-Diamines from Alkenes
• Authors of publication: Zhou, Hui; Chaminda Lakmal, Hetti Handi; Baine, Jonathan; Valle, Henry; Xu, Xue; Cui, Xin
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 43.257 ± 0.003 Å
• b: 7.7831 ± 0.0005 Å
• c: 14.4728 ± 0.0009 Å
• α: 90°
• β: 95.035 ± 0.004°
• γ: 90°
• Cell volume: 4853.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No