Information card for entry 4033079

Structure parameters

• Chemical name: (Z)-Ethyl 3-(4,6-dimethyl-3-oxoisoxazolo[3,4-b]pyridin-1(3H)-yl)acrylate
• Formula: C13 H14 N2 O4
• Calculated formula: C13 H14 N2 O4
• SMILES: N1(OC(=O)c2c(cc(nc12)C)C)/C=C\C(=O)OCC
• Title of publication: The Elusive Paal-Knorr Intermediates in the Trofimov Synthesis of Pyrroles: Experimental and Theoretical Studies.
• Authors of publication: Sączewski, Jarosław; Fedorowicz, Joanna; Gdaniec, Maria; Wiśniewska, Paulina; Sieniawska, Emilia; Drażba, Zuzanna; Rzewnicka, Justyna; Balewski, Łukasz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9737 - 9743
• a: 12.5735 ± 0.0006 Å
• b: 6.9794 ± 0.0003 Å
• c: 15.562 ± 0.0008 Å
• α: 90°
• β: 107.943 ± 0.005°
• γ: 90°
• Cell volume: 1299.23 ± 0.11 ų
• Cell temperature: 294.67 ± 0.1 K
• Ambient diffraction temperature: 294.67 ± 0.1 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: 0.0903
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No