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Information card for entry 1542835
Preview
| Coordinates | 1542835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H12 O4 |
|---|---|
| Calculated formula | C11 H12 O4 |
| SMILES | O=C(O)/C=C/c1cc(OC)c(OC)cc1 |
| 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 | 11.216 ± 0.006 Å |
| b | 8.214 ± 0.006 Å |
| c | 14.073 ± 0.012 Å |
| α | 90° |
| β | 128.86 ± 0.03° |
| γ | 90° |
| Cell volume | 1009.6 ± 1.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
1542835.cif |
| 178184 | 2016-03-13 | cif/ Adding structures of 1542835, 1542836 via cif-deposit CGI script. |
1542835.cif |
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Users of the data should acknowledge the original authors of the
structural data.