Information card for entry 4029824

Structure parameters

• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: c12CCC[C@H]3c1c(c1c(cccc1)O3)no2
• 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: 7.6193 ± 0.0004 Å
• b: 10.9706 ± 0.0007 Å
• c: 11.8576 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 991.16 ± 0.11 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No