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Information card for entry 2241343
Preview
| Coordinates | 2241343.cif |
|---|---|
| Structure factors | 2241343.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one |
|---|---|
| Formula | C28 H27 N O3 |
| Calculated formula | C28 H27 N O3 |
| SMILES | Cc1ccc(cc1)C1=NO[C@@]2([C@H]1c1ccc(cc1)OC)C(=O)c1c(C(C2)(C)C)cccc1.Cc1ccc(cc1)C1=NO[C@]2([C@@H]1c1ccc(cc1)OC)C(=O)c1c(C(C2)(C)C)cccc1 |
| Title of publication | Crystal structure of 4-(4-methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one |
| Authors of publication | Akhazzane, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o981 |
| a | 10.2158 ± 0.0008 Å |
| b | 12.9129 ± 0.001 Å |
| c | 17.6582 ± 0.0014 Å |
| α | 90° |
| β | 103.801 ± 0.003° |
| γ | 90° |
| Cell volume | 2262.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241343.cif 2241343.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241343.cif 2241343.hkl |
| 170460 | 2015-11-22 | cif/ hkl/ Adding structures of 2241343 via cif-deposit CGI script. |
2241343.cif 2241343.hkl |
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