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Information card for entry 2018393
Preview
| Coordinates | 2018393.cif |
|---|---|
| Structure factors | 2018393.hkl |
| Original IUCr paper | HTML |
| Chemical name | diethylammonium 5-ethyl-2,4,6-trioxo-5-(piperidin-1-yl)-1,3-diazinan-1-ide |
|---|---|
| Formula | C15 H28 N4 O3 |
| Calculated formula | C15 H28 N4 O3 |
| SMILES | O=C1NC(=O)C(N2CCCCC2)(C([O-])=N1)CC.[NH2+](CC)CC |
| Title of publication | Two polymorphs and the diethylammonium salt of the barbiturate eldoral |
| Authors of publication | Gelbrich, Thomas; Rossi, Denise; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o65 - o70 |
| a | 11.827 ± 0.0003 Å |
| b | 16.1719 ± 0.0004 Å |
| c | 18.6774 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3572.33 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018393.cif 2018393.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018393.cif 2018393.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018393.cif 2018393.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. | 2018393.cif 2018393.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018393.cif 2018393.hkl |
| 38432 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018391, 2018392, 2018393 via cif-deposit CGI script. |
2018393.cif |
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Users of the data should acknowledge the original authors of the
structural data.