Information card for entry 7127360

Structure parameters

• Common name: CaCl2 Levetiracetam Isonicotinamide
• Chemical name: CaCl2 (S)-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: 7.9303 ± 0.00011 Å
• b: 15.1768 ± 0.0002 Å
• c: 23.7226 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2855.17 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No