Information card for entry 4035658

Structure parameters

• Formula: C20 H29 N O5
• Calculated formula: C20 H29 N O5
• SMILES: N1=C([C@@H](C[C@](O1)(OC)C)c1ccc(OC)cc1)[C@@H](OC(=O)C(C)(C)C)C.N1=C([C@H](C[C@@](O1)(OC)C)c1ccc(OC)cc1)[C@H](OC(=O)C(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: 6.1212 ± 0.0017 Å
• b: 14.764 ± 0.004 Å
• c: 22.957 ± 0.006 Å
• α: 97.013 ± 0.006°
• β: 97.345 ± 0.006°
• γ: 100.97 ± 0.006°
• Cell volume: 1997.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1276
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2894
• Weighted residual factors for all reflections included in the refinement: 0.3046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No