Information card for entry 4128401

Structure parameters

• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O=C1N[C@@H](Cc2c1cccc2)COC(=O)C
• Title of publication: Chiral Cyclopentadienyl Cobalt(III) Complexes Enable Highly Enantioselective 3d-Metal-Catalyzed C-H Functionalizations.
• Authors of publication: Ozols, Kristers; Jang, Yun-Suk; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5675 - 5680
• a: 10.8622 ± 0.0002 Å
• b: 5.17605 ± 0.00011 Å
• c: 19.432 ± 0.0004 Å
• α: 90°
• β: 101.425 ± 0.0019°
• γ: 90°
• Cell volume: 1070.88 ± 0.04 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0412
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No