Information card for entry 1546620

Structure parameters

• Chemical name: MSU0048
• Formula: C25 H29 N2 O4 S2
• Calculated formula: C25 H29 N2 O4 S2
• SMILES: S(=O)(=O)(N1CN(S(=O)(=O)c2ccc(cc2)C)C(CC1)c1cccc(c1)C)c1ccc(C)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: 9.5654 ± 0.0007 Å
• b: 10.5731 ± 0.0008 Å
• c: 13.0829 ± 0.0009 Å
• α: 103.702 ± 0.002°
• β: 107.842 ± 0.002°
• γ: 96.75 ± 0.002°
• Cell volume: 1197.54 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No