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Information card for entry 2226806
Preview
| Coordinates | 2226806.cif |
|---|---|
| Structure factors | 2226806.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>R</i>,5<i>S</i>)-1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)- 4-phenylpyrrolidin-2-one |
|---|---|
| Formula | C18 H13 Cl F N3 O2 |
| Calculated formula | C18 H13 Cl F N3 O2 |
| SMILES | Clc1c(F)ccc(N2C(=O)C[C@H](c3ccccc3)[C@H]2C(=O)C=N#N)c1.Clc1c(F)ccc(N2C(=O)C[C@@H](c3ccccc3)[C@@H]2C(=O)C=N#N)c1 |
| Title of publication | 1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)-4-phenylpyrrolidin-2-one |
| Authors of publication | Ray, Jayanta Kumar; Haldar, Pranab; Canle L., M.; Fernández P., M. I.; Santaballa, J. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2103 |
| a | 10.3498 ± 0.0003 Å |
| b | 9.2252 ± 0.0003 Å |
| c | 17.1639 ± 0.0005 Å |
| α | 90° |
| β | 91.088 ± 0.002° |
| γ | 90° |
| Cell volume | 1638.5 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181189 (current) | 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 2/22/68. |
2226806.cif 2226806.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. |
2226806.cif 2226806.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226806.cif 2226806.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. | 2226806.cif 2226806.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226806.cif 2226806.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226806.cif 2226806.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226806.cif |
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Users of the data should acknowledge the original authors of the
structural data.