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Information card for entry 2242466
Preview
| Coordinates | 2242466.cif |
|---|---|
| Structure factors | 2242466.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-(9-Methyloxycarbonylnonyloxy)phenylphenol |
|---|---|
| Chemical name | Methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate |
| Formula | C23 H30 O4 |
| Calculated formula | C23 H30 O4 |
| SMILES | Oc1ccc(c2ccc(OCCCCCCCCCC(=O)OC)cc2)cc1 |
| Title of publication | An exploration of O—H···O and C—H···π interactions in a long-chain-ester-substituted phenylphenol: methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate |
| Authors of publication | Geiger, David K.; Geiger, H. Cristina; Morell, Dominic L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 594 - 599 |
| a | 42.287 ± 0.009 Å |
| b | 7.2848 ± 0.0015 Å |
| c | 6.7006 ± 0.0013 Å |
| α | 90° |
| β | 91.226 ± 0.012° |
| γ | 90° |
| Cell volume | 2063.7 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242466.cif 2242466.hkl |
| 207558 | 2018-04-30 | cif/ hkl/ Adding structures of 2242466 via cif-deposit CGI script. |
2242466.cif 2242466.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.