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Information card for entry 2228839
Preview
| Coordinates | 2228839.cif |
|---|---|
| Structure factors | 2228839.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[2-(4-Nitrophenyl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,3,4- tetrahydroquinolin-4-yl]pyrrolidin-2-one monohydrate |
|---|---|
| Formula | C28 H26 N4 O5 |
| Calculated formula | C28 H26 N4 O5 |
| SMILES | O=N(=O)c1ccc(cc1)[C@@H]1Nc2c([C@H](N3CCCC3=O)C1)c(ccc2)c1noc(c1)c1ccccc1.O.O=N(=O)c1ccc(cc1)[C@H]1Nc2c([C@@H](N3CCCC3=O)C1)c(ccc2)c1noc(c1)c1ccccc1.O |
| Title of publication | 1-[2-(4-Nitrophenyl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one monohydrate |
| Authors of publication | Gutierrez, Margarita; Vallejos, Gabriel; Fernández, Carlos; Cárdenas, Alejandro; Brito, Iván |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o175 - o176 |
| a | 13.516 ± 0.008 Å |
| b | 14.193 ± 0.006 Å |
| c | 14.987 ± 0.011 Å |
| α | 70.151 ± 0.01° |
| β | 79.62 ± 0.02° |
| γ | 69.7 ± 0.009° |
| Cell volume | 2530 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1456 |
| Residual factor for significantly intense reflections | 0.0976 |
| Weighted residual factors for significantly intense reflections | 0.2073 |
| Weighted residual factors for all reflections included in the refinement | 0.2402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| 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. |
2228839.cif 2228839.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. |
2228839.cif 2228839.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. |
2228839.cif 2228839.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228839.cif 2228839.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. | 2228839.cif 2228839.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228839.cif 2228839.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228839.cif 2228839.hkl |
| 10046 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228839 via cif-deposit CGI script. |
2228839.cif |
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Users of the data should acknowledge the original authors of the
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