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Information card for entry 2237940
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| Coordinates | 2237940.cif |
|---|---|
| Structure factors | 2237940.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate |
|---|---|
| Formula | C17 H16 O4 |
| Calculated formula | C17 H16 O4 |
| SMILES | COC(=O)C(=O)c1ccccc1COc1ccccc1C |
| Title of publication | Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate |
| Authors of publication | Kaur, Manpreet; Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Siddaraju, B. P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o671 |
| a | 31.6697 ± 0.0011 Å |
| b | 7.5883 ± 0.0002 Å |
| c | 12.5915 ± 0.0006 Å |
| α | 90° |
| β | 108.514 ± 0.004° |
| γ | 90° |
| Cell volume | 2869.4 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237940.cif 2237940.hkl |
| 181301 | 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 2/23/79. |
2237940.cif 2237940.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. |
2237940.cif 2237940.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237940.cif 2237940.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237940.cif 2237940.hkl |
| 86628 | 2013-07-11 | cif/ Adding structures of 2237940 via cif-deposit CGI script. |
2237940.cif |
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Users of the data should acknowledge the original authors of the
structural data.