Information card for entry 2312397

Structure parameters

• Common name: Carbamazepine–<i>S</i>-naproxen (1/1)
• Chemical name: 2-Azatricyclo[9.4.0.0^3,8^]pentadeca-1(11),3,5,7,9,12,14-heptaene-2-carboxamide; (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoic acid
• Formula: C29 H26 N2 O4
• Calculated formula: C29 H26 N2 O4
• SMILES: O=C(O)[C@H](c1cc2ccc(OC)cc2cc1)C.O=C(N1c2ccccc2C=Cc2c1cccc2)N
• Title of publication: Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.
• Authors of publication: Guerain, Mathieu; Correia, Natalia T.; Roca-Paixão, Luisa; Chevreau, Hubert; Affouard, Frederic
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 37 - 42
• a: 33.5486 ± 0.0009 Å
• b: 26.4223 ± 0.0006 Å
• c: 5.36515 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4755.84 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.0775
• Goodness-of-fit parameter for all reflections: 3.4864
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.67132 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No