Information card for entry 7228538

Structure parameters

• Formula: C22 H19 N3 O4
• Calculated formula: C22 H19 N3 O4
• SMILES: Nc1cc(O)c(C(=O)O)cc1.NC(=O)N1c2c(cccc2)C=Cc2c1cccc2
• Title of publication: A Novel Drug-Drug Cocrystal of Carbamazepine with para-Aminosalicylic Acid: Screening, Crystal Structure and Comparative Study of Carbamazepine Cocrystals Formation Thermodynamics
• Authors of publication: Drozd, Ksenia V.; Manin, Alex N.; Churakov, Andrei; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 27.427 ± 0.005 Å
• b: 7.6402 ± 0.0015 Å
• c: 21.038 ± 0.004 Å
• α: 90°
• β: 119.263 ± 0.002°
• γ: 90°
• Cell volume: 3845.9 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No