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Information card for entry 2228607
Preview
| Coordinates | 2228607.cif |
|---|---|
| Structure factors | 2228607.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate |
|---|---|
| Formula | C18 H22 N2 O7 |
| Calculated formula | C18 H22 N2 O7 |
| SMILES | O=C([C@H]1[C@H](NC(C(=O)OCC)(C(=O)OCC)C1)c1ccccc1N(=O)=O)C |
| Title of publication | Diethyl 4-acetyl-5-(2-nitrophenyl)pyrrolidine-2,2-dicarboxylate |
| Authors of publication | He, Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3205 |
| a | 10.687 ± 0.005 Å |
| b | 7.76 ± 0.005 Å |
| c | 12.03 ± 0.005 Å |
| α | 90° |
| β | 97.455 ± 0.005° |
| γ | 90° |
| Cell volume | 989.2 ± 0.9 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0807 |
| Weighted residual factors for significantly intense reflections | 0.1646 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228607.cif 2228607.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. |
2228607.cif 2228607.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228607.cif 2228607.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. | 2228607.cif 2228607.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228607.cif 2228607.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228607.cif 2228607.hkl |
| 5804 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228602, 2228603, 2228604, 2228605, 2228606, 2228607, 2228608, 2228609, 2228610, 2228611 via cif-deposit CGI script. |
2228607.cif |
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Users of the data should acknowledge the original authors of the
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