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Information card for entry 2229907
Preview
| Coordinates | 2229907.cif |
|---|---|
| Structure factors | 2229907.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2-Hydroxy-6-isopropyl-3-methylbenzoic acid |
|---|---|
| Chemical name | 2-Hydroxy-6-isopropyl-3-methylbenzoic acid |
| Formula | C11 H14 O3 |
| Calculated formula | C11 H14 O3 |
| SMILES | OC(=O)c1c(O)c(ccc1C(C)C)C |
| Title of publication | 2-Hydroxy-6-isopropyl-3-methylbenzoic acid |
| Authors of publication | Betz, Richard; Gerber, Thomas; Schalekamp, Henk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1063 |
| a | 16.8864 ± 0.0017 Å |
| b | 6.6653 ± 0.0007 Å |
| c | 18.238 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2052.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1226 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229907.cif 2229907.hkl |
| 201978 | 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. |
2229907.cif 2229907.hkl |
| 181220 | 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 2/22/99. |
2229907.cif 2229907.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. |
2229907.cif 2229907.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229907.cif 2229907.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. | 2229907.cif 2229907.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229907.cif 2229907.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229907.cif 2229907.hkl |
| 19953 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229907 via cif-deposit CGI script. |
2229907.cif |
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Users of the data should acknowledge the original authors of the
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