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Information card for entry 2230150
Preview
| Coordinates | 2230150.cif |
|---|---|
| Structure factors | 2230150.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Chlorophenoxy)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)azetidin-2-one |
|---|---|
| Formula | C22 H17 Cl N2 O5 |
| Calculated formula | C22 H17 Cl N2 O5 |
| SMILES | Clc1ccc(O[C@H]2C(=O)N([C@H]2c2ccc(N(=O)=O)cc2)c2ccc(OC)cc2)cc1.Clc1ccc(O[C@@H]2C(=O)N([C@@H]2c2ccc(N(=O)=O)cc2)c2ccc(OC)cc2)cc1 |
| Title of publication | 3-(4-Chlorophenoxy)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)azetidin-2-one |
| Authors of publication | Butcher, Ray J.; Akkurt, Mehmet; Jarrahpour, Aliasghar; Badrabady, Seid Ali Torabi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1101 - o1102 |
| a | 6.0863 ± 0.0002 Å |
| b | 20.0855 ± 0.0007 Å |
| c | 17.3819 ± 0.0007 Å |
| α | 90° |
| β | 97.419 ± 0.004° |
| γ | 90° |
| Cell volume | 2107.09 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1088 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230150.cif 2230150.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230150.cif 2230150.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230150.cif 2230150.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. | 2230150.cif 2230150.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230150.cif 2230150.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230150.cif 2230150.hkl |
| 20228 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230150 via cif-deposit CGI script. |
2230150.cif |
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Users of the data should acknowledge the original authors of the
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