Information card for entry 4037854

Structure parameters

• Formula: C10 H9 N O3 S
• Calculated formula: C10 H9 N O3 S
• SMILES: s1c(c2onc(C(=O)OCC)c2)ccc1
• 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: 5.29 ± 0.00009 Å
• b: 16.4483 ± 0.0002 Å
• c: 12.6312 ± 0.0002 Å
• α: 90°
• β: 93.837 ± 0.002°
• γ: 90°
• Cell volume: 1096.6 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No