Information card for entry 1563942

Structure parameters

• Formula: C19 H19 N O5
• Calculated formula: C19 H19 N O5
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]1c2c(OC)c(ccc2C1(C)C)C
• Title of publication: Catalytic Enantioselective Synthesis of Benzocyclobutenols and Cyclobutanols via A Sequential Reduction/C-H Functionalization
• Authors of publication: Chen, Jun; Shi, Zhan; Li, Chunyu; Lu, Ping
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.5413 ± 0.0001 Å
• b: 6.8326 ± 0.0001 Å
• c: 38.8317 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1735.55 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0249
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No