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Information card for entry 1520122
Preview
| Coordinates | 1520122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1520122.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. |
1520122.cif |
| 143379 | 2015-07-10 | cif/ Updating files of 1520118, 1520119, 1520120, 1520121, 1520122 Original log message: Adding full bibliography for 1520118--1520122.cif. |
1520122.cif |
| 137564 | 2015-05-30 | cif/ Adding structures of 1520118, 1520119, 1520120, 1520121, 1520122 via cif-deposit CGI script. |
1520122.cif |
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