Information card for entry 1517233

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(C(C)(C)C)(N1[C@@H]2c3ccccc3OCC2=C2CC(=O)C=C2C1)=O
• Title of publication: Indium-Mediated Asymmetric Intramolecular Allenylation of N-tert-Butanesulfinyl Imines: Efficient and Practical Access to Chiral 3-Allenyl-4-aminochromanes.
• Authors of publication: Su, Lin; Zhu, Ting-Shun; Xu, Ming-Hua
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4118 - 4121
• a: 7.176 ± 0.002 Å
• b: 10.859 ± 0.003 Å
• c: 12.059 ± 0.004 Å
• α: 100.648 ± 0.005°
• β: 106.125 ± 0.005°
• γ: 95.565 ± 0.005°
• Cell volume: 876.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No