Information card for entry 4517360

Structure parameters

• Formula: C12 H13 N O
• Calculated formula: C12 H13 N O
• SMILES: O=C1N(C[C@H]2[C@@H]([C@@H]12)c1ccccc1)C
• 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: 5.6803 ± 0.0002 Å
• b: 9.2798 ± 0.0003 Å
• c: 9.3092 ± 0.0003 Å
• α: 90°
• β: 90.739 ± 0.003°
• γ: 90°
• Cell volume: 490.67 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No