Information card for entry 4033077

Structure parameters

• Chemical name: (E)-Ethyl 3-(4,6-dimethyl-3- oxoisoxazolo[3,4-b]pyridin-1(3H)-yl)but-2-enoate (2b)
• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: N1(OC(=O)c2c(cc(nc12)C)C)/C(=C/C(=O)OCC)C
• 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: 4.0791 ± 0.0001 Å
• b: 8.7997 ± 0.0002 Å
• c: 19.3763 ± 0.0004 Å
• α: 90°
• β: 92.115 ± 0.002°
• γ: 90°
• Cell volume: 695.04 ± 0.03 ų
• Cell temperature: 297.4 ± 0.14 K
• Ambient diffraction temperature: 297.4 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No