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Information card for entry 2229066
Preview
| Coordinates | 2229066.cif |
|---|---|
| Structure factors | 2229066.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>R</i>*,4<i>R</i>*)-1-(4-Chlorophenyl)-4-[2-hydroxy-3- (morpholinomethyl)phenyl]-3-phenoxyazetidin-2-one |
|---|---|
| Formula | C26 H25 Cl N2 O4 |
| Calculated formula | C26 H25 Cl N2 O4 |
| SMILES | Clc1ccc(N2[C@H]([C@H](Oc3ccccc3)C2=O)c2c(O)c(ccc2)CN2CCOCC2)cc1.Clc1ccc(N2[C@@H]([C@@H](Oc3ccccc3)C2=O)c2c(O)c(ccc2)CN2CCOCC2)cc1 |
| Title of publication | (3<i>R</i>*,4<i>R</i>*)-1-(4-Chlorophenyl)-4-[2-hydroxy-3-(morpholinomethyl)phenyl]-3-phenoxyazetidin-2-one |
| Authors of publication | Akkurt, Mehmet; Jarrahpour, Aliasghar; Sharghi, Hashem; Badrabady, Seid Ali Torabi; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o325 |
| a | 29.6418 ± 0.0018 Å |
| b | 6.7166 ± 0.0003 Å |
| c | 28.5708 ± 0.0015 Å |
| α | 90° |
| β | 123.043 ± 0.004° |
| γ | 90° |
| Cell volume | 4768.2 ± 0.5 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2278 |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
2229066.cif 2229066.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. |
2229066.cif 2229066.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. |
2229066.cif 2229066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229066.cif 2229066.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. | 2229066.cif 2229066.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229066.cif 2229066.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229066.cif 2229066.hkl |
| 12095 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229066 via cif-deposit CGI script. |
2229066.cif |
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Users of the data should acknowledge the original authors of the
structural data.