Information card for entry 4033638

Structure parameters

• Formula: C13 H16 N4 O2
• Calculated formula: C13 H16 N4 O2
• SMILES: O1n2nnnc2C(CC1(C)C)c1ccc(OC)cc1
• 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: 8.6675 ± 0.0002 Å
• b: 13.7568 ± 0.0003 Å
• c: 21.7507 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2593.49 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0456
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No