Information card for entry 7116333

Structure parameters

• Formula: C13 H11 N O3
• Calculated formula: C13 H11 N O3
• SMILES: n1oc2c(C(=O)CCC2)c1c1c(O)cccc1
• Title of publication: Isoxazole to oxazole: a mild and unexpected transformation
• Authors of publication: Raymond C. F. Jones; Alexander Chatterley; Romain Marty; W. Martin Owton; Mark R. J. Elsegood
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1112
• a: 15.024 ± 0.003 Å
• b: 21.464 ± 0.004 Å
• c: 13.309 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4291.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No