Information card for entry 4033799

Structure parameters

• Common name: zym
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: O1N=C(/C(=C/NC(C)(C)C)C1=O)c1ccccc1
• Title of publication: Palladium Catalyzed Insertion Reaction of Isocyanides with 3-Arylisoxazol-5(4<i>H</i>)-ones: Synthesis of 4-Aminomethylidene Isoxazolone Derivates.
• Authors of publication: Zhu, Yi-Ming; Xu, Pei; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11007 - 11013
• a: 13.225 ± 0.0011 Å
• b: 9.6562 ± 0.0006 Å
• c: 10.7321 ± 0.0009 Å
• α: 90°
• β: 110.028 ± 0.009°
• γ: 90°
• Cell volume: 1287.64 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0757
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No