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Information card for entry 1550314
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| Coordinates | 1550314.cif |
|---|---|
| Structure factors | 1550314.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-(4-hydroxyphenyl)propionate |
|---|---|
| Formula | C10 H12 O3 |
| Calculated formula | C10 H12 O3 |
| SMILES | Oc1ccccc1CCC(=O)OC |
| Title of publication | Methyl 3-(4-hydroxyphenyl)propionate |
| Authors of publication | Abdou, Moaz M.; Matziari, Magdalini; O'Neill, Paul M.; Amigues, Eric; Zhou, Ruixue; Wang, Ruiyao; Ali, Basem F. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181662 |
| a | 5.4774 ± 0.0006 Å |
| b | 11.1557 ± 0.0012 Å |
| c | 14.561 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 889.74 ± 0.17 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212280 (current) | 2018-12-01 | cif/ hkl/ Adding structures of 1550314 via cif-deposit CGI script. |
1550314.cif 1550314.hkl |
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