Information card for entry 7155051

Structure parameters

• Formula: C14 H18 N2 O6
• Calculated formula: C14 H18 N2 O6
• SMILES: N1=C([C@@H](C[C@H](O1)OCC)c1ccc(OC)cc1)CON(=O)=O.N1=C([C@H](C[C@@H](O1)OCC)c1ccc(OC)cc1)CON(=O)=O
• Title of publication: Metal-assisted addition of a nitrate anion to bis(oxy)enamines. A general approach to the synthesis of α-nitroxy-oxime derivatives from nitronates.
• Authors of publication: Naumovich, Yana A.; Buckland, Victoria Emily; Sen'ko, Dmitry A.; Nelyubina, Yulia V.; Khoroshutina, Yulia A.; Sukhorukov, Alexey Yu; Ioffe, Sema L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 3963 - 3974
• a: 5.1957 ± 0.0004 Å
• b: 12.039 ± 0.0009 Å
• c: 12.8927 ± 0.001 Å
• α: 112.826 ± 0.002°
• β: 90.743 ± 0.002°
• γ: 102.195 ± 0.002°
• Cell volume: 722.48 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No