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Information card for entry 2239829
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| Coordinates | 2239829.cif |
|---|---|
| Structure factors | 2239829.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-3-Chloro-1,3-dimethyl-<i>N</i>-(4-nitrophenyl)-2-oxocyclopentane-1-carboxamide |
|---|---|
| Formula | C14 H15 Cl N2 O4 |
| Calculated formula | C14 H15 Cl N2 O4 |
| SMILES | C(=O)([C@@]1(C(=O)[C@](CC1)(C)Cl)C)Nc1ccc(cc1)N(=O)=O.C(=O)([C@]1(C(=O)[C@@](CC1)(C)Cl)C)Nc1ccc(cc1)N(=O)=O |
| Title of publication | Relative substituent orientation in the structure of <i>cis</i>-3-chloro-1,3-dimethyl-<i>N</i>-(4-nitrophenyl)-2-oxocyclopentane-1-carboxamide |
| Authors of publication | Zeller, Matthias; Warneke, Jonas; Azov, Vladimir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | 121 - 123 |
| a | 11.4117 ± 0.0004 Å |
| b | 16.1679 ± 0.0007 Å |
| c | 7.8201 ± 0.0003 Å |
| α | 90° |
| β | 103.382 ± 0.002° |
| γ | 90° |
| Cell volume | 1403.66 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239829.cif 2239829.hkl |
| 181317 | 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 2/23/98. |
2239829.cif 2239829.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. |
2239829.cif 2239829.hkl |
| 121811 | 2014-08-10 | cif/ hkl/ Adding structures of 2239829 via cif-deposit CGI script. |
2239829.cif 2239829.hkl |
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Users of the data should acknowledge the original authors of the
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