Information card for entry 7127358

Structure parameters

• Common name: CaCl2 etiracetam Isonicotinamide
• Chemical name: CaCl2 (RS)-2-(2-Oxopyrrolidin-1-yl)butanamide pyridine-4-carboxamide
• Formula: C22 H36 Ca Cl2 N6 O6
• Calculated formula: C22 H36 Ca Cl2 N6 O6
• Title of publication: Combining API in a dual-drug ternary cocrystal approach.
• Authors of publication: Song, Lixing; Robeyns, Koen; Tumanov, Nikolay; Wouters, Johan; Leyssens, Tom
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 86
• Pages of publication: 13229 - 13232
• a: 7.968 ± 0.002 Å
• b: 12.17 ± 0.004 Å
• c: 15.304 ± 0.004 Å
• α: 87.17 ± 0.02°
• β: 86.3 ± 0.02°
• γ: 74.76 ± 0.02°
• Cell volume: 1428.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No