Information card for entry 7221762

Structure parameters

• Common name: 4-chloro-5-methylisoxazol-3-amine
• Chemical name: 4-chloro-5-methylisoxazol-3-amine
• Formula: C4 H5 Cl N2 O
• Calculated formula: C4 H5 Cl N2 O
• SMILES: Nc1c(Cl)c(C)on1
• 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: 6.9082 ± 0.0003 Å
• b: 12.2055 ± 0.0007 Å
• c: 14.282 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.23 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No