Information card for entry 7127359

Structure parameters

• Common name: CaCl2 Levetiracetam Nicotinamide
• Chemical name: CaCl2 (S)-2-(2-oxopyrrolidin-1-yl)butanamide pyridine-3-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: 11.9243 ± 0.0005 Å
• b: 8.0669 ± 0.0003 Å
• c: 15.4348 ± 0.0007 Å
• α: 90°
• β: 92.338 ± 0.004°
• γ: 90°
• Cell volume: 1483.47 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No