Information card for entry 4502331

Structure parameters

• Common name: 1
• Chemical name: Lamotrigine methylparaben cocrystal form I
• Formula: C17 H15 Cl2 N5 O3
• Calculated formula: C17 H15 Cl2 N5 O3
• SMILES: Clc1c(c2nnc(nc2N)N)cccc1Cl.O(C(=O)c1ccc(O)cc1)C
• 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: 5.2729 ± 0.0009 Å
• b: 14.33 ± 0.003 Å
• c: 23.822 ± 0.004 Å
• α: 90°
• β: 92.795 ± 0.003°
• γ: 90°
• Cell volume: 1797.9 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No