Information card for entry 1517235

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(=O)(N1[C@@H]2c3c(OC[C@@]42C(=CC(=O)C4=C)C1)cccc3)C(C)(C)C
• 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: 11.8178 ± 0.0008 Å
• b: 6.1413 ± 0.0004 Å
• c: 12.0958 ± 0.0008 Å
• α: 90°
• β: 95.858 ± 0.005°
• γ: 90°
• Cell volume: 873.29 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No