Information card for entry 7107245

Structure parameters

• Formula: C19 H17 N O4 S
• Calculated formula: C19 H17 N O4 S
• SMILES: S1(=O)(=O)N2C(c3ccccc3)(c3c1cccc3)C(=CC2)C(=O)OCC
• Title of publication: Catalytic [2+2] and [3+2] cycloaddition reactions of allenoates with cyclic ketimines
• Authors of publication: Xiang-Yu Chen; Song Ye; Ruo-Chen Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1317
• a: 10.487 ± 0.002 Å
• b: 11.695 ± 0.002 Å
• c: 14.052 ± 0.003 Å
• α: 90°
• β: 106.66 ± 0.03°
• γ: 90°
• Cell volume: 1651.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No