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Information card for entry 2240717
Preview
| Coordinates | 2240717.cif |
|---|---|
| Structure factors | 2240717.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one |
|---|---|
| Formula | C22 H18 N2 O5 |
| Calculated formula | C22 H18 N2 O5 |
| SMILES | O=C1N([C@H]([C@H]1Oc1ccccc1)c1ccc(N(=O)=O)cc1)c1ccc(OC)cc1.O=C1N([C@@H]([C@@H]1Oc1ccccc1)c1ccc(N(=O)=O)cc1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one |
| Authors of publication | Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Jarrahpour, Aliasghar; Shafie, Habib Allah; Çelik, Ömer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o12 - o13 |
| a | 9.8044 ± 0.0003 Å |
| b | 10.6483 ± 0.0003 Å |
| c | 11.1573 ± 0.0003 Å |
| α | 66.957 ± 0.001° |
| β | 70.105 ± 0.001° |
| γ | 65.973 ± 0.001° |
| Cell volume | 956.06 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
2240717.cif 2240717.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240717.cif 2240717.hkl |
| 136876 | 2015-05-18 | cif/ hkl/ Adding structures of 2240717 via cif-deposit CGI script. |
2240717.cif 2240717.hkl |
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Users of the data should acknowledge the original authors of the
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