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Information card for entry 2234319
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| Coordinates | 2234319.cif |
|---|---|
| Structure factors | 2234319.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-{3-[(6-chloropyridin-3-yl)methyl]-2-(nitroimino)imidazolidin-1-yl}acetate |
|---|---|
| Formula | C13 H16 Cl N5 O4 |
| Calculated formula | C13 H16 Cl N5 O4 |
| SMILES | Clc1ncc(cc1)CN1CCN(C1=NN(=O)=O)CC(=O)OCC |
| Title of publication | Ethyl 2-{3-[(6-chloropyridin-3-yl)methyl]-2-(nitroimino)imidazolidin-1-yl}acetate |
| Authors of publication | Kapoor, Kamini; Deshmukh, Madhukar B.; Shripanavar, Chetan S.; Gupta, Vivek K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o987 |
| a | 7.8136 ± 0.0002 Å |
| b | 19.3483 ± 0.0004 Å |
| c | 10.1926 ± 0.0002 Å |
| α | 90° |
| β | 100.346 ± 0.002° |
| γ | 90° |
| Cell volume | 1515.86 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 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 2/23/43. |
2234319.cif 2234319.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. |
2234319.cif 2234319.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234319.cif 2234319.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. | 2234319.cif 2234319.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234319.cif 2234319.hkl |
| 55590 | 2012-05-05 | cif/ Adding structures of 2234319 via cif-deposit CGI script. |
2234319.cif |
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Users of the data should acknowledge the original authors of the
structural data.