Information card for entry 7204513

Structure parameters

• Formula: C6 H7 N O3
• Calculated formula: C6 H7 N O3
• SMILES: o1nc(c(c1)C(=O)OC)C
• Title of publication: Substituent effects in isoxazoles: identification of 4-substituted isoxazoles as Michael acceptors
• Authors of publication: Lee, Connie K. Y.; Easton, Christopher J.; Gebara-Coghlan, Mariana; Radom, Leo; Scott, Anthony P.; Simpson, Gregory W.; Willis, Anthony C.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 2031
• a: 7.8027 ± 0.0003 Å
• b: 11.2422 ± 0.0005 Å
• c: 8.4806 ± 0.0004 Å
• α: 90°
• β: 111.428 ± 0.002°
• γ: 90°
• Cell volume: 692.49 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0705
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections: 0.876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No