Information card for entry 7247219

Structure parameters

• Common name: N1,N3-bis(5-methylisoxazol-3-yl)malonamide
• Chemical name: N1,N3-bis(5-methylisoxazol-3-yl)malonamide
• Formula: C11 H12 N4 O4
• Calculated formula: C11 H12 N4 O4
• SMILES: O=C(Nc1cc(on1)C)CC(=O)Nc1noc(C)c1
• Title of publication: Polymorphism in N-(5-methylisoxazol-3-yl)malonamide: understanding the supramolecular structure and the crystallization mechanism
• Authors of publication: Pagliari, Anderson B.; Rosa, Jéssica M. L.; de Lima, Priscila S. V.; Zimmer, Geórgia C.; da Silva, Maria E. C.; de Oliveira, Érica G.; Bonacorso, Helio G.; Zanatta, Nilo; Martins, Marcos A. P.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 36
• Pages of publication: 5118 - 5132
• a: 4.9247 ± 0.0002 Å
• b: 9.8219 ± 0.0005 Å
• c: 12.0712 ± 0.0006 Å
• α: 88.35 ± 0.002°
• β: 82.491 ± 0.001°
• γ: 88.948 ± 0.002°
• Cell volume: 578.57 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No