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Information card for entry 2228299
Preview
| Coordinates | 2228299.cif |
|---|---|
| Structure factors | 2228299.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(4-Methoxybenzylidene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C20 H20 O2 |
| Calculated formula | C20 H20 O2 |
| SMILES | C1(=O)c2c(C(C/C1=C\c1ccc(cc1)OC)(C)C)cccc2 |
| Title of publication | 2-(4-Methoxybenzylidene)-4,4-dimethyl-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
| Authors of publication | Akhazzane, Mohamed; Zouihri, Hafid; Daran, Jean-Claude; Kerbal, Abdelali; Al Houari, Ghali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3067 |
| a | 11.8587 ± 0.0003 Å |
| b | 8.7536 ± 0.0002 Å |
| c | 14.9392 ± 0.0004 Å |
| α | 90° |
| β | 96.527 ± 0.001° |
| γ | 90° |
| Cell volume | 1540.73 ± 0.07 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Cell measurement pressure | 101 kPa |
| Number of distinct elements | 3 |
| 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228299.cif 2228299.hkl |
| 201978 | 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. |
2228299.cif 2228299.hkl |
| 181203 | 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 2/22/82. |
2228299.cif 2228299.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. |
2228299.cif 2228299.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228299.cif 2228299.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. | 2228299.cif 2228299.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228299.cif 2228299.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228299.cif 2228299.hkl |
| 5773 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228292, 2228293, 2228294, 2228295, 2228296, 2228297, 2228298, 2228299, 2228300, 2228301 via cif-deposit CGI script. |
2228299.cif |
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Users of the data should acknowledge the original authors of the
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