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Information card for entry 2229067
Preview
| Coordinates | 2229067.cif |
|---|---|
| Structure factors | 2229067.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Methoxyphenyl)-4-(4-methylphenyl)-3-phenoxyazetidin-2-one |
|---|---|
| Formula | C23 H21 N O3 |
| Calculated formula | C23 H21 N O3 |
| SMILES | O(c1ccccc1)[C@@H]1C(=O)N([C@@H]1c1ccc(cc1)C)c1ccc(OC)cc1.O(c1ccccc1)[C@H]1C(=O)N([C@H]1c1ccc(cc1)C)c1ccc(OC)cc1 |
| Title of publication | 1-(4-Methoxyphenyl)-4-(4-methylphenyl)-3-phenoxyazetidin-2-one |
| Authors of publication | Akkurt, Mehmet; Dağdemir, Yılmaz; Jarrahpour, Aliasghar; Rostami, Maryam; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o326 - o327 |
| a | 6.0764 ± 0.0003 Å |
| b | 9.9545 ± 0.0005 Å |
| c | 16.4519 ± 0.001 Å |
| α | 104.36 ± 0.004° |
| β | 91.261 ± 0.005° |
| γ | 97.724 ± 0.004° |
| Cell volume | 953.71 ± 0.09 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0807 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2229067.cif 2229067.hkl |
| 181211 | 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 2/22/90. |
2229067.cif 2229067.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. |
2229067.cif 2229067.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229067.cif 2229067.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. | 2229067.cif 2229067.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229067.cif 2229067.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229067.cif 2229067.hkl |
| 12096 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229067 via cif-deposit CGI script. |
2229067.cif |
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Users of the data should acknowledge the original authors of the
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