Information card for entry 4035657

Structure parameters

• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: N1=C(C(CO1)c1ccc(OC)cc1)COC(=O)C(C)(C)C
• Title of publication: Acylation of Nitronates: [3,3]-Sigmatropic Rearrangement of in Situ Generated N-Acyloxy, N-oxyenamines.
• Authors of publication: Kokuev, Aleksandr O.; Antonova, Yulia A.; Dorokhov, Valentin S.; Golovanov, Ivan S.; Nelyubina, Yulia V.; Tabolin, Andrey A.; Sukhorukov, Alexey Yu; Ioffe, Sema L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 11057 - 11066
• a: 13.614 ± 0.006 Å
• b: 10.485 ± 0.004 Å
• c: 11.854 ± 0.005 Å
• α: 90°
• β: 109.329 ± 0.014°
• γ: 90°
• Cell volume: 1596.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0803
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No