Information card for entry 7221761

Structure parameters

• Common name: 4-iodo-5-methylisoxazol-3-amine
• Chemical name: 4-iodo-5-methylisoxazol-3-amine
• Formula: C4 H5 I N2 O
• Calculated formula: C4 H5 I N2 O
• SMILES: Ic1c(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: 6.5261 ± 0.0003 Å
• b: 7.3488 ± 0.0003 Å
• c: 7.6401 ± 0.0003 Å
• α: 96.998 ± 0.003°
• β: 100.396 ± 0.003°
• γ: 113.411 ± 0.003°
• Cell volume: 323.04 ± 0.03 ų
• Cell temperature: 296 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No