Information card for entry 4517359

Structure parameters

• Formula: C12 H12 Cl N O2
• Calculated formula: C12 H12 Cl N O2
• SMILES: Clc1ccc([C@@H]2[C@@H]3[C@H]2CN(OC)C3=O)cc1
• Title of publication: Highly Stereoselective Synthesis of Fused Cyclopropane-γ-Lactams via Biocatalytic Iron-Catalyzed Intramolecular Cyclopropanation
• Authors of publication: Ren, Xinkun; Chandgude, Ajay L.; Fasan, Rudi
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2308 - 2313
• a: 8.269 ± 0.0002 Å
• b: 9.9012 ± 0.0002 Å
• c: 13.5986 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1113.36 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0306
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No