Information card for entry 4128017

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: O=C1CC[C@H](N1)[C@H](c1ccccc1)OC(=O)C.O=C1CC[C@@H](N1)[C@@H](c1ccccc1)OC(=O)C
• Title of publication: Stereodefined Access to Lactams via Olefin Difunctionalization: Iridium Nitrenoids as a Motif of LUMO-Controlled Dipoles.
• Authors of publication: Hong, Seung Youn; Chang, Sukbok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10399 - 10408
• a: 9.81 ± 0.007 Å
• b: 8.792 ± 0.007 Å
• c: 14.514 ± 0.012 Å
• α: 90°
• β: 99.86 ± 0.02°
• γ: 90°
• Cell volume: 1233.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No