Information card for entry 1520119

Structure parameters

• Common name: Sinapic Acid + Nicotinamide
• Formula: C17 H18 N2 O6
• Calculated formula: C17 H18 N2 O6
• SMILES: c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O.n1cc(ccc1)C(=O)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: 4.9109 ± 0.0011 Å
• b: 9.1732 ± 0.0018 Å
• c: 18.814 ± 0.004 Å
• α: 99.563 ± 0.007°
• β: 94.601 ± 0.007°
• γ: 90.531 ± 0.007°
• Cell volume: 832.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No