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Information card for entry 7225845
Preview
| Coordinates | 7225845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid |
|---|---|
| Chemical name | (E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid |
| Formula | C33 H36 O9 |
| Calculated formula | C33 H36 O9 |
| Title of publication | Photodimerisation of the α′-polymorph of ortho-ethoxy-trans-cinnamic acid occurs via a two-stage mechanism at 343 K yielding 100% α-truxillic acid |
| Authors of publication | Fernandes, M. A.; Levendis, D. C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 38 |
| Pages of publication | 7363 |
| a | 8.482 ± 0.0016 Å |
| b | 10.894 ± 0.002 Å |
| c | 17.36 ± 0.003 Å |
| α | 96.558 ± 0.003° |
| β | 91.831 ± 0.004° |
| γ | 111.203 ± 0.004° |
| Cell volume | 1481.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1159 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225845.cif |
| 187035 | 2016-10-08 | cif/ Updating files of 7225842, 7225843, 7225844, 7225845, 7225846, 7225847, 7225848, 7225849, 7225850 Original log message: Adding full bibliography for 7225842--7225850.cif. |
7225845.cif |
| 184271 | 2016-07-07 | cif/ Adding structures of 7225842, 7225843, 7225844, 7225845, 7225846, 7225847, 7225848, 7225849, 7225850 via cif-deposit CGI script. |
7225845.cif |
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Users of the data should acknowledge the original authors of the
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