Information card for entry 4502336

Structure parameters

• Common name: 7
• Chemical name: Lamotrigine malate
• Formula: C22 H20 Cl4 N10 O5
• Calculated formula: C22 H20 Cl4 N10 O5
• SMILES: Clc1c(Cl)cccc1c1c(N)nc(N)[nH+]n1.Clc1c(Cl)cccc1c1c(N)nc(N)[nH+]n1.C(=O)([C@H](CC(=O)[O-])O)[O-]
• 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: 10.728 ± 0.002 Å
• b: 10.2003 ± 0.0019 Å
• c: 12.721 ± 0.002 Å
• α: 90°
• β: 107.634 ± 0.013°
• γ: 90°
• Cell volume: 1326.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No