Information card for entry 1505213

Structure parameters

• Chemical name: 1:0.5 cocrystal of Carbamazepine and Quinoxaline-N,N'-dioxide
• Formula: C23 H18 N4 O3
• Calculated formula: C23 H18 N4 O3
• SMILES: O=C(N1c2c(cccc2)C=Cc2c1cccc2)N.n1(=O)c2c(n(=O)cc1)cccc2
• Title of publication: Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides
• Authors of publication: Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 417
• a: 7.284 ± 0.002 Å
• b: 10.688 ± 0.004 Å
• c: 14.132 ± 0.005 Å
• α: 100.25 ± 0.005°
• β: 102.463 ± 0.005°
• γ: 109.079 ± 0.005°
• Cell volume: 977.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No