Information card for entry 7247218

Structure parameters

• Common name: malonamide-DMSO solvate
• Chemical name: N1,N3-bis (5-methylisoxazol-3-yl)malonamide
• Formula: C13 H18 N4 O5 S
• Calculated formula: C13 H18 N4 O5 S
• 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: 20.0136 ± 0.0006 Å
• b: 8.2017 ± 0.0003 Å
• c: 9.831 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.71 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No