Information card for entry 1564264

Structure parameters

• Formula: C18 H18 Cl N O3
• Calculated formula: C18 H18 Cl N O3
• SMILES: Clc1ncccc1[C@@H]1[C@](C(=O)OC)(c2cc(ccc2OC)C)C1
• 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: 8.77283 ± 0.00016 Å
• b: 12.4768 ± 0.0002 Å
• c: 15.4124 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.99 ± 0.05 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 102 ± 3 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: 0.0281
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0429
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No