Information card for entry 1520122

Structure parameters

• Common name: Sinapic Acid + 6-Propyl-2-thiouracil . 2 Acetonitrile
• Formula: C22 H28 N4 O6 S
• Calculated formula: C22 H28 N4 O6 S
• SMILES: c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O.C1(=S)NC(=O)C=C(N1)CCC.CC#N.CC#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: 8.452 ± 0.0006 Å
• b: 10.605 ± 0.001 Å
• c: 14.9134 ± 0.0013 Å
• α: 98.535 ± 0.003°
• β: 94.47 ± 0.003°
• γ: 104.13 ± 0.003°
• Cell volume: 1272.82 ± 0.19 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No