Information card for entry 4128021

Structure parameters

• Formula: C17 H16 Cl N O
• Calculated formula: C17 H16 Cl N O
• SMILES: O=C1N[C@@H]([C@@H](C1)c1ccccc1)[C@@H](Cl)c1ccccc1.O=C1N[C@H]([C@H](C1)c1ccccc1)[C@H](Cl)c1ccccc1
• 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: 16.012 ± 0.003 Å
• b: 15.318 ± 0.003 Å
• c: 5.595 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.73 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No