Information card for entry 4128018

Structure parameters

• Formula: C18 H18 Cl N O
• Calculated formula: C18 H18 Cl N O
• SMILES: O=C1N[C@@H]([C@H](C1)Cc1ccccc1)[C@H](Cl)c1ccccc1.O=C1N[C@H]([C@@H](C1)Cc1ccccc1)[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: 24.474 ± 0.005 Å
• b: 5.415 ± 0.0011 Å
• c: 23.818 ± 0.005 Å
• α: 90°
• β: 93.99 ± 0.03°
• γ: 90°
• Cell volume: 3148.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.68 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No