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Information card for entry 4513698
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Coordinates | 4513698.cif |
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Original paper (by DOI) | HTML |
Common name | Lamotrigine-vanilline cocrystal |
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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 Å3 |
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 |
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