Information card for entry 7226987

Structure parameters

• Chemical name: isoliquiritigenin-isonicotinamide cocrystal
• Formula: C21 H18 N2 O5
• Calculated formula: C21 H18 N2 O5
• SMILES: c1(cc(c(cc1)C(=O)/C=C/c1ccc(cc1)O)O)O.c1cc(ccn1)C(=O)N
• Title of publication: Cocrystals of isoliquiritigenin with enhanced pharmacokinetic performance
• Authors of publication: Xu, Jia; Huang, Yuting; Ruan, Sida; Chi, Zongliang; Qin, Kunming; Cai, Baochang; Cai, Ting
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 8776
• a: 6.9223 ± 0.0013 Å
• b: 8.2857 ± 0.0016 Å
• c: 16.275 ± 0.003 Å
• α: 79.871 ± 0.005°
• β: 78.545 ± 0.004°
• γ: 82.818 ± 0.005°
• Cell volume: 896.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1303
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No