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Information card for entry 1520120
Preview
| Coordinates | 1520120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520120.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
1520120.cif |
| 143379 | 2015-07-10 | cif/ Updating files of 1520118, 1520119, 1520120, 1520121, 1520122 Original log message: Adding full bibliography for 1520118--1520122.cif. |
1520120.cif |
| 137564 | 2015-05-30 | cif/ Adding structures of 1520118, 1520119, 1520120, 1520121, 1520122 via cif-deposit CGI script. |
1520120.cif |
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Users of the data should acknowledge the original authors of the
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