Information card for entry 4033078

Structure parameters

• Chemical name: (E)-4,6-Dimethyl-1-(3-oxobut-1-enyl)isoxazolo[3,4-b]pyridin-3(1H)-one
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: N1(OC(=O)c2c(cc(nc12)C)C)/C=C/C(=O)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: 4.98625 ± 0.00015 Å
• b: 15.4076 ± 0.0005 Å
• c: 14.7032 ± 0.0005 Å
• α: 90°
• β: 97.361 ± 0.003°
• γ: 90°
• Cell volume: 1120.28 ± 0.06 ų
• Cell temperature: 130.15 K
• Ambient diffraction temperature: 130.15 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: 0.0416
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No