Information card for entry 1502939

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: N(C1Oc2ccccc2C(=O)C=1C(=O)Cc1ccccc1)C
• Title of publication: Highly substituted 2,3-dihydroisoxazoles by Et(3)N-catalyzed tandem reaction of electron-deficient 1,3-conjugated enynes with hydroxylamines.
• Authors of publication: Yu, Xiuzhao; Du, Bo; Wang, Kai; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1876 - 1879
• a: 6.876 ± 0.0002 Å
• b: 10.0689 ± 0.0003 Å
• c: 11.7443 ± 0.0004 Å
• α: 68.416 ± 0.001°
• β: 73.999 ± 0.001°
• γ: 72.367 ± 0.001°
• Cell volume: 708.08 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No