Information card for entry 4032064

Structure parameters

• Formula: C13 H10 N4 O3
• Calculated formula: C13 H10 N4 O3
• SMILES: n1(c(N(=O)=O)c(nc1)c1c(c2ccccc2)noc1)C
• Title of publication: Combined experimental and theoretical studies of regio- and stereoselectivity in reactions of β-isoxazolyl- and β-imidazolyl enamines with nitrile oxides
• Authors of publication: Efimov, Ilya V.; Shafikov, Marsel Z.; Beliaev, Nikolai A.; Volkova, Natalia N.; Beryozkina, Tetyana V.; Dehaen, Wim; Fan, Zhijin; Grishko, Viktoria V.; Lubec, Gert; Slepukhin, Pavel A.; Bakulev, Vasiliy A.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 2390
• a: 6.52 ± 0.0009 Å
• b: 10.4602 ± 0.0005 Å
• c: 17.7675 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1211.75 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No