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Information card for entry 2228840
Preview
| Coordinates | 2228840.cif |
|---|---|
| Structure factors | 2228840.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(2,4-Dichlorophenoxy)-1-(4-methoxyphenyl)-4-(3-nitrophenyl)azetidin-2-one |
|---|---|
| Formula | C22 H16 Cl2 N2 O5 |
| Calculated formula | C22 H16 Cl2 N2 O5 |
| SMILES | Clc1c(O[C@H]2C(=O)N([C@H]2c2cccc(N(=O)=O)c2)c2ccc(OC)cc2)ccc(Cl)c1.Clc1c(O[C@@H]2C(=O)N([C@@H]2c2cccc(N(=O)=O)c2)c2ccc(OC)cc2)ccc(Cl)c1 |
| Title of publication | 3-(2,4-Dichlorophenoxy)-1-(4-methoxyphenyl)-4-(3-nitrophenyl)azetidin-2-one |
| Authors of publication | Akkurt, Mehmet; Türktekin, Sevim; Jarrahpour, Aliasghar; Badrabady, Seid Ali Torabi; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o183 |
| a | 9.0406 ± 0.0002 Å |
| b | 17.8177 ± 0.0005 Å |
| c | 25.9964 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4187.57 ± 0.18 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2228840.cif 2228840.hkl |
| 181209 | 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 2/22/88. |
2228840.cif 2228840.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. |
2228840.cif 2228840.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228840.cif 2228840.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. | 2228840.cif 2228840.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228840.cif 2228840.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228840.cif 2228840.hkl |
| 10048 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228840 via cif-deposit CGI script. |
2228840.cif |
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Users of the data should acknowledge the original authors of the
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