Information card for entry 4029825

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: C1(=O)CCCC2C1=C(c1c(c(ccc1)OC)O2)N
• Title of publication: Annulated Isoxazoles via [3 + 2] Cycloaddition of Alkenyl Bromides and Oximoyl Chlorides and Ag(I) Promoted Elimination.
• Authors of publication: Castillo-Contreras, Emmanuel B; Stahl, Alexander M.; Dake, Gregory R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 15
• Pages of publication: 7250 - 7255
• a: 7.7657 ± 0.0005 Å
• b: 11.9845 ± 0.0008 Å
• c: 13.1137 ± 0.0009 Å
• α: 90°
• β: 94.745 ± 0.003°
• γ: 90°
• Cell volume: 1216.28 ± 0.14 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0465
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No