Information card for entry 1564262

Structure parameters

• Formula: C17 H12 Br Cl4 N O2
• Calculated formula: C17 H12 Br Cl4 N O2
• SMILES: Brc1ccc(cc1)[C@]1(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]1c1ccc(Cl)nc1
• Title of publication: Asymmetric synthesis of pharmaceutically relevant 1-aryl-2-heteroaryl- and 1,2-diheteroarylcyclopropane-1-carboxylates
• Authors of publication: Sharland, Jack C.; Wei, Bo; Hardee, David J.; Hodges, Timothy R.; Gong, Wei; Voight, Eric A.; Davies, Huw M. L.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.95245 ± 0.00014 Å
• b: 9.286 ± 0.0002 Å
• c: 16.6609 ± 0.0004 Å
• α: 90°
• β: 96.22 ± 0.002°
• γ: 90°
• Cell volume: 915.5 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No