Information card for entry 4502337

Structure parameters

• Common name: 8
• Chemical name: Lamotrigine nicotinate dimethanol solvate
• Formula: C17 H20 Cl2 N6 O4
• Calculated formula: C17 H20 Cl2 N6 O4
• SMILES: Clc1c(Cl)cccc1c1n[nH+]c(nc1N)N.O=C([O-])c1cccnc1.OC.OC
• Title of publication: Effects of Crystal Form on Solubility and Pharmacokinetics: A Crystal Engineering Case Study of Lamotrigine
• Authors of publication: Cheney, Miranda L.; Shan, Ning; Healey, Elisabeth R.; Hanna, Mazen; Wojtas, Lukasz; Zaworotko, Michael J.; Sava, Vasyl; Song, Shijie; Sanchez-Ramos, Juan R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 394
• a: 7.648 ± 0.003 Å
• b: 15.863 ± 0.006 Å
• c: 16.803 ± 0.007 Å
• α: 90°
• β: 90.072 ± 0.006°
• γ: 90°
• Cell volume: 2038.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0633
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No