Information card for entry 4128014

Structure parameters

• Formula: C11 H12 Cl N O
• Calculated formula: C11 H12 Cl N O
• SMILES: O=C1CC[C@H](N1)[C@@H](Cl)c1ccccc1.O=C1CC[C@@H](N1)[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: 6.7928 ± 0.0005 Å
• b: 12.0154 ± 0.0008 Å
• c: 25.9101 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2114.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No