Information card for entry 7244116

Structure parameters

• Formula: C18 H17 N O3 S
• Calculated formula: C18 H17 N O3 S
• SMILES: S1(=O)(=O)Oc2cc(ccc2C2(N1CC(=C)C2)c1ccccc1)C
• Title of publication: Pd-catalyzed [3 + 2] cycloaddition of cyclic ketimines and trimethylenemethanes toward <i>N</i>-fused pyrrolidines bearing a quaternary carbon.
• Authors of publication: Choi, Seoung-Mi; Kim, Kyeong Do; Park, Jong-Un; Xuan, Zi; Kim, Ju Hyun
• Journal of publication: RSC advances
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 785 - 789
• a: 8.8132 ± 0.0012 Å
• b: 18.052 ± 0.003 Å
• c: 10.3523 ± 0.0016 Å
• α: 90°
• β: 102.448 ± 0.005°
• γ: 90°
• Cell volume: 1608.3 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No