Information card for entry 4033637

Structure parameters

• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: O1N(C(O)C(=CC1(C)C)c1ccc(OC)cc1)C(=O)C
• Title of publication: Nucleophilic Halogenation of Cyclic Nitronates: A General Access to 3-Halo-1,2-Oxazines.
• Authors of publication: Malykhin, Roman S.; Kokuev, Aleksandr O.; Dorokhov, Valentin S.; Nelyubina, Yulia V.; Tartakovsky, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.; Sukhorukov, Alexey Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13794 - 13806
• a: 31.933 ± 0.004 Å
• b: 7.2952 ± 0.001 Å
• c: 32.306 ± 0.004 Å
• α: 90°
• β: 169.263 ± 0.003°
• γ: 90°
• Cell volume: 1402.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1863
• 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: No
• Has Fobs: No