Information card for entry 4036082

Structure parameters

• Formula: C19 H22 N2 O6
• Calculated formula: C19 H22 N2 O6
• SMILES: n1oc(c(c1C(=O)OC(C)C)c1ccc(OC)cc1)C(=O)N1CCOCC1
• Title of publication: Nitroacetic esters in the regioselective synthesis of isoxazole-3,5-dicarboxylic acids derivatives.
• Authors of publication: Smirnov, Alexander Yu; Zaitseva, Elvira R.; Belozerova, Olga A.; Alekseyev, Roman S.; Baleeva, Nadezhda S.; Zagudaylova, Marina B.; Mikhaylov, Andrey A.; Baranov, Mikhail S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 13.3302 ± 0.0006 Å
• b: 7.7379 ± 0.0004 Å
• c: 18.5526 ± 0.0009 Å
• α: 90°
• β: 103.928 ± 0.001°
• γ: 90°
• Cell volume: 1857.4 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No