Information card for entry 4033880

Structure parameters

• Formula: C20 H17 N3 O4
• Calculated formula: C20 H17 N3 O4
• SMILES: O(C(=O)c1c([nH]c2nnc3c(c12)cc(OC)c(OC)c3)c1ccccc1)C
• Title of publication: Isoxazole Strategy for the Synthesis of α-Aminopyrrole Derivatives.
• Authors of publication: Galenko, Ekaterina E.; Linnik, Stanislav A.; Khoroshilova, Olesya V.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11275 - 11285
• a: 17.8922 ± 0.0002 Å
• b: 4.8496 ± 0.0001 Å
• c: 19.703 ± 0.0003 Å
• α: 90°
• β: 99.19 ± 0.001°
• γ: 90°
• Cell volume: 1687.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No