Information card for entry 4037855

Structure parameters

• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• SMILES: [nH]1cccc1c1oc(nc1)C(=O)OCC
• 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: 9.6285 ± 0.0002 Å
• b: 11.3962 ± 0.0002 Å
• c: 9.9019 ± 0.0003 Å
• α: 90°
• β: 115.8 ± 0.003°
• γ: 90°
• Cell volume: 978.21 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No