Information card for entry 7205199

Structure parameters

• Chemical name: 205596 (3631-97-01)
• Formula: C17 H18 N4 O5
• Calculated formula: C17 H18 N4 O5
• SMILES: N1(C)C(=O)N(C)c2c(C1=O)n(C)cn2.c1(ccc(O)cc1)/C=C/C(=O)O
• Title of publication: Cocrystals of nutraceutical p-coumaric acid with caffeine and theophylline: polymorphism and solid-state stability explored in detail using their crystal graphs
• Authors of publication: Schultheiss, Nate; Roe, Melanie; Boerrigter, Stephan X. M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 611
• a: 6.5225 ± 0.0004 Å
• b: 10.6474 ± 0.0006 Å
• c: 23.2444 ± 0.0014 Å
• α: 90°
• β: 93.983 ± 0.002°
• γ: 90°
• Cell volume: 1610.37 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0536
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No