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Information card for entry 1542836
Preview
| Coordinates | 1542836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 O8 |
|---|---|
| Calculated formula | C22 H24 O8 |
| SMILES | O(c1cc([C@H]2[C@H](C(=O)O)[C@H](c3cc(OC)c(OC)cc3)[C@H]2C(=O)O)ccc1OC)C |
| Title of publication | Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion |
| Authors of publication | Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 653 - 660 |
| a | 5.54 ± 0.004 Å |
| b | 8.259 ± 0.005 Å |
| c | 11.281 ± 0.009 Å |
| α | 83.61 ± 0.02° |
| β | 83.275 ± 0.017° |
| γ | 74.48 ± 0.02° |
| Cell volume | 492.2 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542836.cif |
| 178184 | 2016-03-13 | cif/ Adding structures of 1542835, 1542836 via cif-deposit CGI script. |
1542836.cif |
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Users of the data should acknowledge the original authors of the
structural data.