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Information card for entry 2103118
Preview
| Coordinates | 2103118.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,4'-dimethyl-2-hydroxy-6-oxo-cyclohexene-1-carboxylic acid |
|---|---|
| Formula | C9 H12 O4 |
| Calculated formula | C9 H12 O4 |
| SMILES | C(=O)(O)C1=C(O)CC(C)(C)CC1(=O) |
| Title of publication | Two phases of C~9~H~12~O~4~: why is the structure at 295K so complicated? |
| Authors of publication | Duncan, Laura L.; Patrick, Brian O.; Brock, Carolyn Pratt |
| Journal of publication | Acta Crystallographica, Section B: Structural Science |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 3 |
| Pages of publication | 502 - 511 |
| a | 10.471 ± 0.003 Å |
| b | 26.24 ± 0.009 Å |
| c | 6.434 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1767.8 ± 1 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P m n b |
| Hall space group symbol | -P 2bc 2a |
| Residual factor for all reflections | 0.137 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.199 |
| Weighted residual factors for all reflections included in the refinement | 0.214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.43 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2103118.cif |
| 203217 | 2017-11-15 | cif/2/10/ Updating bibliography in entries 2103096, 2103097, 2103098, 2103099, 2103100, 2103101, 2103102, 2103105, 2103106, 2103107, 2103108, 2103109, 2103110, 2103111, 2103112, 2103113, 2103114, 2103115, 2103116, 2103117, 2103118, 2103119, 2103123, 2103124, 2103133, 2103134, 2103135, 2103136, 2103139. |
2103118.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2103118.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2103118.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2103118.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2103118.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103118.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
2103118.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2103118.cif |
| 361 | 2008-04-19 | Adding files from the Acta-Cryst-B-2002-03/ deposition. |
2103118.cif |
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Users of the data should acknowledge the original authors of the
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