Information card for entry 4502334

Structure parameters

• Common name: 5
• Chemical name: Lamotrigine saccharinate salt
• Formula: C16 H13 Cl2 N6 O3 S
• Calculated formula: C16 H12 Cl2 N6 O3 S
• SMILES: S1(=O)([O-])=NC(=O)c2c1cccc2.Clc1c(cccc1Cl)c1n[nH+]c(N)nc1N
• 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: 18.447 ± 0.005 Å
• b: 6.954 ± 0.002 Å
• c: 14.762 ± 0.004 Å
• α: 90°
• β: 107.978 ± 0.004°
• γ: 90°
• Cell volume: 1801.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No