Information card for entry 4124197

Structure parameters

• Common name: 3hnb
• Formula: C18 H13 Cl3 N2 O
• Calculated formula: C18 H13 Cl3 N2 O
• SMILES: ClC(Cl)(Cl)[C@@H](C(=O)c1nccn1c1ccccc1)c1ccccc1
• Title of publication: Enantioselective, Catalytic Trichloromethylation through Visible-Light-Activated Photoredox Catalysis with a Chiral Iridium Complex.
• Authors of publication: Huo, Haohua; Wang, Chuanyong; Harms, Klaus; Meggers, Eric
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 30
• Pages of publication: 9551 - 9554
• a: 8.5247 ± 0.0003 Å
• b: 9.749 ± 0.0004 Å
• c: 20.5673 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.29 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No