Information card for entry 4128395

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O=C1N[C@H]2[C@@H](c3c1cccc3)[C@H]1O[C@@H]2c2c1cccc2
• 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: 5.4588 ± 0.00013 Å
• b: 10.6465 ± 0.0003 Å
• c: 21.7635 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264.83 ± 0.06 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No