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Information card for entry 2227996
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| Coordinates | 2227996.cif |
|---|---|
| Structure factors | 2227996.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Oxocyclohexaneacetic acid |
|---|---|
| Formula | C8 H12 O3 |
| Calculated formula | C8 H12 O3 |
| SMILES | O=C1CCC(CC1)CC(=O)O |
| Title of publication | 4-Oxocyclohexaneacetic acid: catemeric hydrogen bonding and spontaneous resolution of a single conformational enantiomer in an achiral ε-keto acid |
| Authors of publication | Barcon, Alan; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2576 - o2577 |
| a | 6.8531 ± 0.0012 Å |
| b | 6.8531 ± 0.0012 Å |
| c | 17.372 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 815.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227996.cif 2227996.hkl |
| 181200 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79. |
2227996.cif 2227996.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227996.cif 2227996.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227996.cif 2227996.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227996.cif 2227996.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227996.cif 2227996.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227996.cif 2227996.hkl |
| 5033 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227996 via cif-deposit CGI script. |
2227996.cif |
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Users of the data should acknowledge the original authors of the
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