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Information card for entry 2230264
Preview
| Coordinates | 2230264.cif |
|---|---|
| Structure factors | 2230264.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-(4-Chlorophenyl)-1-[(2<i>R</i>,4a<i>R</i>,8a<i>R</i>)-4a,8-dimethyl- 1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-en-1-one |
|---|---|
| Formula | C21 H25 Cl O |
| Calculated formula | C21 H25 Cl O |
| SMILES | C1[C@@H](CC[C@]2(CCC=C([C@H]12)C)C)C(=O)/C=C/c1ccc(cc1)Cl |
| Title of publication | 3-(4-Chlorophenyl)-1-[(2<i>R</i>,4a<i>R</i>,8a<i>R</i>)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-en-1-one |
| Authors of publication | Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Avignant, Daniel; Oudahmane, Abdelghani; Akssira, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1358 |
| a | 10.9869 ± 0.0005 Å |
| b | 7.0054 ± 0.0003 Å |
| c | 12.1883 ± 0.0006 Å |
| α | 90° |
| β | 105.726 ± 0.002° |
| γ | 90° |
| Cell volume | 902.99 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230264.cif 2230264.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230264.cif 2230264.hkl |
| 181224 | 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 2/23/02. |
2230264.cif 2230264.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. |
2230264.cif 2230264.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230264.cif 2230264.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. | 2230264.cif 2230264.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230264.cif 2230264.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230264.cif 2230264.hkl |
| 22235 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230264 via cif-deposit CGI script. |
2230264.cif |
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