Information card for entry 4128016

Structure parameters

• Formula: C9 H16 Cl N O
• Calculated formula: C9 H16 Cl N O
• SMILES: Cl[C@@H]([C@H]1NC(=O)CC1)C(C)(C)C.Cl[C@H]([C@@H]1NC(=O)CC1)C(C)(C)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: 12.123 ± 0.002 Å
• b: 8.799 ± 0.0018 Å
• c: 10.357 ± 0.002 Å
• α: 90°
• β: 111.01 ± 0.03°
• γ: 90°
• Cell volume: 1031.3 ± 0.4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.73 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No