Information card for entry 4021644

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: o1nc(cc1C(=O)N)c1c(cc(cc1C)C)C
• Title of publication: 4-Alkoxycarbonyl- and Aminocarbonyl-Substituted Isoxazoles as Masked Acrylates and Acrylamides in the Asymmetric Synthesis of Δ^2^-Isoxazolines
• Authors of publication: Connie K. Y. Lee; Anthony J. Herlt; Gregory W. Simpson; Anthony C. Willis; Christopher J. Easton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3221 - 3231
• a: 8.0557 ± 0.0001 Å
• b: 12.5 ± 0.0002 Å
• c: 19.094 ± 0.0004 Å
• α: 91.8994 ± 0.0007°
• β: 96.6238 ± 0.0007°
• γ: 103.216 ± 0.0009°
• Cell volume: 1855.75 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections: 0.929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No