Information card for entry 4117586

Structure parameters

• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](C=C)CC(=O)C[C@@H]1Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Stereodefined N,O-Acetals: Pd-Catalyzed Synthesis from Homopropargylic Amines and Utility in the Flexible Synthesis of 2,6-Substituted Piperidines
• Authors of publication: Haejin Kim; Young Ho Rhee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4011 - 4014
• a: 6.3294 ± 0.0005 Å
• b: 14.236 ± 0.0012 Å
• c: 20.5165 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No