Information card for entry 1520118

Structure parameters

• Common name: Sinapic Acid
• Formula: C11 H12 O5
• Calculated formula: C11 H12 O5
• SMILES: c1(cc(c(c(c1)OC)O)OC)/C=C/C(=O)O
• 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: 4.7531 ± 0.0007 Å
• b: 15.683 ± 0.002 Å
• c: 14.17 ± 0.002 Å
• α: 90°
• β: 90.383 ± 0.003°
• γ: 90°
• Cell volume: 1056.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No