Information card for entry 4510170

Structure parameters

• Chemical name: 212394 (3709-54-05)
• Formula: C15 H14 N2 O4
• Calculated formula: C15 H14 N2 O4
• SMILES: c1(ccc(O)cc1)/C=C/C(=O)O.n1cc(ccc1)C(=O)N
• Title of publication: Polymorphic Cocrystals of Nutraceutical Compoundp-Coumaric Acid with Nicotinamide: Characterization, Relative Solid-State Stability, and Conversion to Alternate Stoichiometries
• Authors of publication: Bevill, Melanie J.; Vlahova, Petinka I.; Smit, Jared P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1438
• a: 40.076 ± 0.002 Å
• b: 7.1979 ± 0.0004 Å
• c: 22.2876 ± 0.0012 Å
• α: 90°
• β: 122.479 ± 0.002°
• γ: 90°
• Cell volume: 5423.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No