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Information card for entry 2230611
Preview
| Coordinates | 2230611.cif |
|---|---|
| Structure factors | 2230611.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-4-<i>tert</i>-butyl-2-(4-methoxybenzylidene)-3,4- dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C22 H24 O2 |
| Calculated formula | C22 H24 O2 |
| SMILES | COc1ccc(cc1)/C=C1\CC(c2c(C1=O)cccc2)C(C)(C)C |
| Title of publication | (2<i>E</i>)-4-<i>tert</i>-Butyl-2-(4-methoxybenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
| Authors of publication | Akhazzane, Mohamed; Zouihri, Hafid; Daoudi, Maria; Kerbal, Abdelali; Al Houari, Ghali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1828 |
| a | 11.2265 ± 0.0002 Å |
| b | 21.763 ± 0.0005 Å |
| c | 14.8001 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3615.99 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
2230611.cif 2230611.hkl |
| 181228 | 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 2/23/06. |
2230611.cif 2230611.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. |
2230611.cif 2230611.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230611.cif 2230611.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. | 2230611.cif 2230611.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230611.cif 2230611.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230611.cif 2230611.hkl |
| 22915 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230611 via cif-deposit CGI script. |
2230611.cif |
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Users of the data should acknowledge the original authors of the
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