Information card for entry 4037852

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: c1(C(=O)OCC)oc(cn1)c1ccc(OC)cc1
• Title of publication: Development of a Continuous Flow Photoisomerization Reaction Converting Isoxazoles into Diverse Oxazole Products.
• Authors of publication: Bracken, Cormac; Baumann, Marcus
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.7593 ± 0.0002 Å
• b: 13.8328 ± 0.0003 Å
• c: 12.7123 ± 0.0003 Å
• α: 90°
• β: 92.793 ± 0.002°
• γ: 90°
• Cell volume: 1187.19 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No