Information card for entry 7221763

Structure parameters

• Common name: 4-bromo-5-methylisoxazol-3-amine
• Chemical name: 4-bromo-5-methylisoxazol-3-amine
• Formula: C4 H5 Br N2 O
• Calculated formula: C4 H5 Br N2 O
• SMILES: Brc1c(onc1N)C
• Title of publication: Proposal for crystallization of 3-amino-4-halo-5-methylisoxazoles: an energetic and topological approach
• Authors of publication: Martins, M. A. P.; Meyer, A. R.; Tier, A. Z.; Longhi, K.; Ducati, L. C.; Bonacorso, H. G.; Zanatta, N.; Frizzo, C. P.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 38
• Pages of publication: 7381
• a: 6.4176 ± 0.0007 Å
• b: 7.1023 ± 0.0009 Å
• c: 7.537 ± 0.001 Å
• α: 94.502 ± 0.008°
• β: 100.535 ± 0.007°
• γ: 115.558 ± 0.006°
• Cell volume: 299.86 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No