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Information card for entry 2237089
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| Coordinates | 2237089.cif |
|---|---|
| Structure factors | 2237089.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-(2-Chloro-1-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one |
|---|---|
| Formula | C13 H21 Cl O2 |
| Calculated formula | C13 H21 Cl O2 |
| SMILES | Cl[C@]1(CCCC([C@@]1(O)/C=C/C(=O)C)(C)C)C.Cl[C@@]1(CCCC([C@]1(O)/C=C/C(=O)C)(C)C)C |
| Title of publication | (<i>E</i>)-4-(2-Chloro-1-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one |
| Authors of publication | Liu, Shan; Yang, Xiao-Yan; Zhang, Yu-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3485 |
| a | 6.266 ± 0.001 Å |
| b | 8.586 ± 0.002 Å |
| c | 24.868 ± 0.005 Å |
| α | 90° |
| β | 92.24 ± 0.03° |
| γ | 90° |
| Cell volume | 1336.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1032 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181292 (current) | 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 2/23/70. |
2237089.cif 2237089.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. |
2237089.cif 2237089.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237089.cif 2237089.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. | 2237089.cif 2237089.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2237089.cif 2237089.hkl |
| 71369 | 2013-01-18 | cif/ Adding structures of 2237089 via cif-deposit CGI script. |
2237089.cif |
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Users of the data should acknowledge the original authors of the
structural data.