Information card for entry 1555026

Structure parameters

• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: O=C1[C@H]([C@@H]([C@@H]2C(=NOC2=O)c2ccccc2)c2ccccc2)CCCC1.O=C1[C@@H]([C@H]([C@H]2C(=NOC2=O)c2ccccc2)c2ccccc2)CCCC1
• Title of publication: Michael Addition of Soft Carbon Nucleophiles to Alkylidene Isoxazol-5-ones: A Divergent Entry to β-Branched Carbonyl Compounds.
• Authors of publication: Capreti, Naylil M. R.; Jurberg, Igor D.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2490 - 2493
• a: 9.724 ± 0.004 Å
• b: 10.178 ± 0.004 Å
• c: 10.676 ± 0.004 Å
• α: 62.165 ± 0.007°
• β: 79.328 ± 0.007°
• γ: 69.089 ± 0.007°
• Cell volume: 872.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0692
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No