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Information card for entry 2230269
Preview
| Coordinates | 2230269.cif |
|---|---|
| Structure factors | 2230269.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)- 3-(4-methylphenyl)prop-2-en-1-one |
|---|---|
| Formula | C22 H28 O |
| Calculated formula | C22 H28 O |
| SMILES | [C@@H]12[C@@](CC[C@H](C(=O)/C=C/c3ccc(cc3)C)C1)(C)CCC=C2C |
| Title of publication | 1-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl)-3-(4-methylphenyl)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 | o1381 |
| a | 7.1577 ± 0.0002 Å |
| b | 10.3456 ± 0.0002 Å |
| c | 12.3663 ± 0.0003 Å |
| α | 90° |
| β | 95.557 ± 0.001° |
| γ | 90° |
| Cell volume | 911.43 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0424 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| 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. |
2230269.cif 2230269.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. |
2230269.cif 2230269.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. |
2230269.cif 2230269.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2230269.cif 2230269.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230269.cif 2230269.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. | 2230269.cif 2230269.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230269.cif 2230269.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230269.cif 2230269.hkl |
| 22240 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230269 via cif-deposit CGI script. |
2230269.cif |
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Users of the data should acknowledge the original authors of the
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