Information card for entry 7226988

Structure parameters

• Chemical name: isoliquiritigenin-nicotinamide cocrystal
• Formula: C21 H18 N2 O5
• Calculated formula: C21 H18 N2 O5
• SMILES: c1(ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O)O.c1c(cccn1)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: 21.909 ± 0.006 Å
• b: 3.7898 ± 0.0013 Å
• c: 23.918 ± 0.007 Å
• α: 90°
• β: 114.968 ± 0.008°
• γ: 90°
• Cell volume: 1800.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1738
• Residual factor for significantly intense reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No