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Information card for entry 2232267
Preview
| Coordinates | 2232267.cif |
|---|---|
| Structure factors | 2232267.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Diethylamino-6-methylpyrimidin-4(3<i>H</i>)-one |
|---|---|
| Formula | C9 H15 N3 O |
| Calculated formula | C9 H15 N3 O |
| SMILES | O=c1[nH]c(nc(c1)C)N(CC)CC |
| Title of publication | 2-Diethylamino-6-methylpyrimidin-4(3<i>H</i>)-one |
| Authors of publication | Wang, Mei-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2904 |
| a | 11.799 ± 0.005 Å |
| b | 12.136 ± 0.005 Å |
| c | 15.023 ± 0.005 Å |
| α | 92.753 ± 0.005° |
| β | 94.538 ± 0.006° |
| γ | 112.103 ± 0.005° |
| Cell volume | 1979.8 ± 1.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232267.cif 2232267.hkl |
| 181244 | 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 2/23/22. |
2232267.cif 2232267.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. |
2232267.cif 2232267.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232267.cif 2232267.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. | 2232267.cif 2232267.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232267.cif 2232267.hkl |
| 30922 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232267 via cif-deposit CGI script. |
2232267.cif |
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Users of the data should acknowledge the original authors of the
structural data.