Information card for entry 4128807

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H](C=C)[C@@H](O)Cc1ccccc1
• 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: 7.6636 ± 0.0002 Å
• b: 9.5929 ± 0.0002 Å
• c: 10.8499 ± 0.0002 Å
• α: 86.249 ± 0.002°
• β: 76.166 ± 0.002°
• γ: 79.11 ± 0.002°
• Cell volume: 760.39 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No