Information card for entry 4513532

Structure parameters

• Formula: C34 H34 N2 O7
• Calculated formula: C34 H34 N2 O7
• SMILES: O(c1ccc2c(ccc(c2)C(C(=O)O)C)c1)C.O(c1ccc2c(c1)ccc(c2)C(C(=O)O)C)C.O=C(c1cnccc1)N
• Title of publication: Naproxen‒Nicotinamide Cocrystals: Racemic and Conglomerate Structures Generated by CO2Antisolvent Crystallization
• Authors of publication: Neurohr, Clémence; Marchivie, Mathieu; Lecomte, Sophie; Cartigny, Yohann; Couvrat, Nicolas; Sanselme, Morgane; Subra-Paternault, Pascale
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4616
• a: 16.0822 ± 0.0019 Å
• b: 5.7965 ± 0.0011 Å
• c: 32.892 ± 0.004 Å
• α: 90°
• β: 99.314 ± 0.009°
• γ: 90°
• Cell volume: 3025.8 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No