Information card for entry 4033080

Structure parameters

• Chemical name: (E)-1-(3-Oxobut-1-enyl)isoxazolo[3,4-b]quinolin-3(1H)-one
• Formula: C14 H10 N2 O3
• Calculated formula: C14 H10 N2 O3
• SMILES: n1(oc(=O)c2cc3ccccc3nc12)/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: 3.83581 ± 0.00005 Å
• b: 9.67555 ± 0.0001 Å
• c: 31.0045 ± 0.0004 Å
• α: 90°
• β: 90.1572 ± 0.0011°
• γ: 90°
• Cell volume: 1150.68 ± 0.02 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0415
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No