Information card for entry 1520120

Structure parameters

• Common name: Sinapic Acid + 4-Pyridinecarbonitrile
• Formula: C17 H16 N2 O5
• Calculated formula: C17 H16 N2 O5
• SMILES: c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O.n1ccc(cc1)C#N
• Title of publication: Novel co-crystals of the nutraceutical sinapic acid
• Authors of publication: Sinha, A. S.; Rao Khandavilli, U. B.; O'Connor, E. L.; Deadman, B. J.; Maguire, A. R.; Lawrence, S. E.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 26
• Pages of publication: 4832
• a: 14.893 ± 0.003 Å
• b: 31.878 ± 0.006 Å
• c: 6.5992 ± 0.0014 Å
• α: 90°
• β: 95.192 ± 0.004°
• γ: 90°
• Cell volume: 3120.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No