Information card for entry 4021642

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: o1nc(c(c1C)C(=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: 5.7154 ± 0.0004 Å
• b: 28.899 ± 0.002 Å
• c: 7.9525 ± 0.0006 Å
• α: 90°
• β: 101.967 ± 0.003°
• γ: 90°
• Cell volume: 1285 ± 0.2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections: 1.689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.898
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No