Information card for entry 7235324

Structure parameters

• Formula: C12 H12 Br N O4
• Calculated formula: C12 H12 Br N O4
• Title of publication: Three-step assembly of 4-aminotetrahydropyran-2-ones from isoxazoline-2-oxides
• Authors of publication: Naumova, A. S.; Mikhaylov, A. A.; Khomutova, Yu. A.; Novikov, R. A.; Arkhipov, D. E.; Korlyukov, A. A.; Ioffe, S. L.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 24
• Pages of publication: 12467
• a: 12.3354 ± 0.0006 Å
• b: 14.4555 ± 0.0007 Å
• c: 6.7455 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1202.82 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No