Information card for entry 4502339

Structure parameters

• Common name: 10
• Chemical name: Lamotrigine ethanol monohydrate
• Formula: C11 H15 Cl2 N5 O2
• Calculated formula: C11 H15 Cl2 N5 O2
• SMILES: Clc1c(c2nnc(nc2N)N)cccc1Cl.OCC.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: 7.1308 ± 0.0014 Å
• b: 8.3566 ± 0.0016 Å
• c: 24.018 ± 0.005 Å
• α: 90°
• β: 94.565 ± 0.003°
• γ: 90°
• Cell volume: 1426.7 ± 0.5 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: 0.042
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No