Information card for entry 1563944

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@@H]1c2c(cccc2)C1(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: 7.4401 ± 0.0003 Å
• b: 6.6742 ± 0.0003 Å
• c: 15.2681 ± 0.0006 Å
• α: 90°
• β: 96.371 ± 0.001°
• γ: 90°
• Cell volume: 753.48 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0272
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No