Information card for entry 4513698

Structure parameters

• Common name: Lamotrigine-vanilline cocrystal
• Chemical name: 6-(2,3-dichlorophenyl)-1,2,4-trigine-3,5-dimine-4-hydroxy-3-methoxybenzaldehyde
• Formula: C17 H15 Cl2 N5 O3
• Calculated formula: C17 H15 Cl2 N5 O3
• SMILES: c1(c(c(ccc1)Cl)Cl)c1c(nc(nn1)N)N.c1(ccc(cc1OC)C=O)O
• Title of publication: Ionic, Neutral, and Hybrid Acid–Base Crystalline Adducts of Lamotrigine with Improved Pharmaceutical Performance
• Authors of publication: Thipparaboina, Rajesh; Kumar, Dinesh; Mittapalli, Sudhir; Balasubramanian, Sridhar; Nangia, Ashwini; Shastri, Nalini R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5816
• a: 10.7918 ± 0.0009 Å
• b: 13.6805 ± 0.0012 Å
• c: 13.8215 ± 0.0012 Å
• α: 90°
• β: 110.504 ± 0.001°
• γ: 90°
• Cell volume: 1911.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No