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Information card for entry 2311138
Preview
| Coordinates | 2311138.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Bromo-2-(diethoxymethyl)phenyl benzoate |
|---|---|
| Formula | C18 H19 Br O4 |
| Calculated formula | C18 H19 Br O4 |
| SMILES | c1ccccc1C(=O)Oc1ccc(cc1C(OCC)OCC)Br |
| Title of publication | 4-Bromo-2-(dieth-oxy-meth-yl)phenyl benzoate. |
| Authors of publication | Sharmila, P.; Suresh Kumar, C.; Maheshwaran, S.; Narasimhan, S.; Aravindhan, S. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 4 |
| Pages of publication | o553 |
| a | 8.2662 ± 0.0008 Å |
| b | 9.6378 ± 0.001 Å |
| c | 11.6224 ± 0.0013 Å |
| α | 99.927 ± 0.005° |
| β | 93.7 ± 0.005° |
| γ | 101.178 ± 0.005° |
| Cell volume | 890.16 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311138.cif |
| 245610 | 2019-12-25 | cif/ Adding structures of 2311138 via cif-deposit CGI script. |
2311138.cif |
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Users of the data should acknowledge the original authors of the
structural data.