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Information card for entry 1551711
Preview
| Coordinates | 1551711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4-Benzoyl-2-methyl-phenoxy)-acetic acid ethyl ester |
|---|---|
| Formula | C18 H18 O4 |
| Calculated formula | C18 H18 O4 |
| SMILES | c1(c(cc(cc1)C(=O)c1ccccc1)C)OCC(=O)OCC |
| Title of publication | Crystal Structure of (4-Benzoyl-2-methyl-phenoxy)-acetic acid ethyl ester |
| Authors of publication | RANGANATHA, V. Lakshmi; VINUTHA, N.; KHANUM, Shaukath A.; ANTHAL, Sumati; REVANNASIDDAIAH, D.; Rajnikant,; GUPTA, Vivek K. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2012 |
| Journal volume | 28 |
| Journal issue | 0 |
| Pages of publication | 27 |
| a | 36.993 ± 0.002 Å |
| b | 10.1567 ± 0.0007 Å |
| c | 8.3441 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3135.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551711.cif |
| 216323 | 2019-06-20 | cif/ Adding structures of 1551711 via cif-deposit CGI script. |
1551711.cif |
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Users of the data should acknowledge the original authors of the
structural data.