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Information card for entry 2229375
Preview
| Coordinates | 2229375.cif |
|---|---|
| Structure factors | 2229375.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-[(2<i>R</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-4a,8- dimethylperhydronaphthalen-2-yl]ethan-1-one |
|---|---|
| Formula | C14 H24 O2 |
| Calculated formula | C14 H24 O2 |
| SMILES | [C@H]12[C@](CCC[C@@]1(CC[C@H](C2)C(=O)C)C)(C)O |
| Title of publication | 1-[(2<i>R</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-4a,8-dimethylperhydronaphthalen-2-yl]ethan-1-one |
| Authors of publication | Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Daran, Jean-Claude; Akssira, Mohamed; Elhakmaoui, Ahmed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o601 |
| a | 6.4919 ± 0.0007 Å |
| b | 9.4057 ± 0.0009 Å |
| c | 10.3638 ± 0.0011 Å |
| α | 90° |
| β | 97.286 ± 0.01° |
| γ | 90° |
| Cell volume | 627.71 ± 0.11 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229375.cif 2229375.hkl |
| 181214 | 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 2/22/93. |
2229375.cif 2229375.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. |
2229375.cif 2229375.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229375.cif 2229375.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. | 2229375.cif 2229375.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229375.cif 2229375.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229375.cif 2229375.hkl |
| 17423 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229375 via cif-deposit CGI script. |
2229375.cif |
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Users of the data should acknowledge the original authors of the
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