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Information card for entry 2239050
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| Coordinates | 2239050.cif |
|---|---|
| Structure factors | 2239050.hkl |
| Original IUCr paper | HTML |
| Common name | 3,4-dimethyl phenyl benzoate |
|---|---|
| Chemical name | 3,4-Dimethylphenyl benzoate |
| Formula | C15 H14 O2 |
| Calculated formula | C15 H14 O2 |
| SMILES | O=C(c1ccccc1)Oc1ccc(c(c1)C)C |
| Title of publication | 3,4-Dimethylphenyl benzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Rendón, Mauricio; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o194 |
| a | 6.0293 ± 0.0004 Å |
| b | 7.8506 ± 0.0003 Å |
| c | 13.1163 ± 0.0009 Å |
| α | 88.592 ± 0.004° |
| β | 77.02 ± 0.005° |
| γ | 77.68 ± 0.004° |
| Cell volume | 590.87 ± 0.06 Å3 |
| Cell temperature | 123.3 K |
| Ambient diffraction temperature | 123 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 | 0.0695 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239050.cif 2239050.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239050.cif 2239050.hkl |
| 181309 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/90. |
2239050.cif 2239050.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239050.cif 2239050.hkl |
| 104904 | 2014-03-11 | cif/ hkl/ Adding structures of 2239050 via cif-deposit CGI script. |
2239050.cif 2239050.hkl |
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Users of the data should acknowledge the original authors of the
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