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Information card for entry 2233682
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| Coordinates | 2233682.cif |
|---|---|
| Structure factors | 2233682.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione |
|---|---|
| Formula | C8 H13 N3 O3 |
| Calculated formula | C8 H13 N3 O3 |
| SMILES | O=C1NC(=O)N(N=C1CC)COCC |
| Title of publication | 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione |
| Authors of publication | El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o346 |
| a | 20.4078 ± 0.0019 Å |
| b | 4.4343 ± 0.0003 Å |
| c | 22.6285 ± 0.0017 Å |
| α | 90° |
| β | 111.813 ± 0.01° |
| γ | 90° |
| Cell volume | 1901.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| 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 |
|---|---|---|---|
| 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. |
2233682.cif 2233682.hkl |
| 181258 | 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 2/23/36. |
2233682.cif 2233682.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. |
2233682.cif 2233682.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233682.cif 2233682.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. | 2233682.cif 2233682.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233682.cif 2233682.hkl |
| 38496 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233682 via cif-deposit CGI script. |
2233682.cif |
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Users of the data should acknowledge the original authors of the
structural data.