Information card for entry 4128808

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@@H]([C@@H](O)C=C(C)C)C=C
• Title of publication: Direct Conversion of Primary Alcohols to 1,2-Amino Alcohols: Enantioselective Iridium-Catalyzed Carbonyl Reductive Coupling of Phthalimido-Allene via Hydrogen Auto-Transfer.
• Authors of publication: Spielmann, Kim; Xiang, Ming; Schwartz, Leyah A.; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14136 - 14141
• a: 8.3815 ± 0.0002 Å
• b: 22.425 ± 0.0002 Å
• c: 8.6781 ± 0.0002 Å
• α: 90°
• β: 117.675 ± 0.002°
• γ: 90°
• Cell volume: 1444.49 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No