Information card for entry 4037853

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: c1(C(=O)OCC)noc(c1)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: 13.35 ± 0.001 Å
• b: 8.1964 ± 0.0005 Å
• c: 11.5379 ± 0.0007 Å
• α: 90°
• β: 109.66 ± 0.007°
• γ: 90°
• Cell volume: 1188.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No