Information card for entry 4502333

Structure parameters

• Common name: 4
• Chemical name: Lamotrigine nicotinamide cocrystal monohydrate
• Formula: C15 H15 Cl2 N7 O2
• Calculated formula: C15 H15 Cl2 N7 O2
• SMILES: Clc1c(c2c(nc(nn2)N)N)cccc1Cl.n1cc(C(=O)N)ccc1.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: 7.3047 ± 0.0006 Å
• b: 8.4939 ± 0.0007 Å
• c: 14.6964 ± 0.0012 Å
• α: 105.081 ± 0.005°
• β: 90.58 ± 0.005°
• γ: 95.244 ± 0.005°
• Cell volume: 876.21 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No