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Information card for entry 2244184
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| Coordinates | 2244184.cif |
|---|---|
| Structure factors | 2244184.hkl |
| Original IUCr paper | HTML |
| Common name | Monoglycidyl ether of isoeugenol |
|---|---|
| Chemical name | 2-[2-Methoxy-4-(prop-1-en-1-yl)phenoxymethyl]oxirane |
| Formula | C13 H16 O3 |
| Calculated formula | C13 H16 O3 |
| SMILES | O(c1cc(ccc1OCC1OC1)/C=C/C)C |
| Title of publication | Crystal structure of the monoglycidyl ether of isoeugenol |
| Authors of publication | Cattey, Hélène; Boni, Gilles; Pourchet, Sylvie; Plasseraud, Laurent |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 4.5931 ± 0.0005 Å |
| b | 8.9134 ± 0.0009 Å |
| c | 15.0764 ± 0.0018 Å |
| α | 74.808 ± 0.003° |
| β | 85.309 ± 0.004° |
| γ | 77.43 ± 0.003° |
| Cell volume | 581.18 ± 0.11 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278239 (current) | 2022-09-28 | cif/ hkl/ Adding structures of 2244184 via cif-deposit CGI script. |
2244184.cif 2244184.hkl |
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Users of the data should acknowledge the original authors of the
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