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Information card for entry 2018297
Preview
| Coordinates | 2018297.cif |
|---|---|
| Structure factors | 2018297.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-aminopyrimidine‒6-propyl-2-thiouracil (1/2) |
|---|---|
| Chemical name | 2-aminopyrimidine bis(6-propyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one) |
| Formula | C18 H25 N7 O2 S2 |
| Calculated formula | C18 H25 N7 O2 S2 |
| SMILES | n1c(nccc1)N.N1C(=S)NC(=O)C=C1CCC.N1C(=S)NC(=O)C=C1CCC |
| Title of publication | Cocrystals of 6-propyl-2-thiouracil: N—H···O <i>versus</i> N—H···S hydrogen bonds |
| Authors of publication | Tutughamiarso, Maya; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o439 - o445 |
| a | 7.6094 ± 0.0005 Å |
| b | 12.9888 ± 0.0006 Å |
| c | 20.8838 ± 0.0014 Å |
| α | 90° |
| β | 99.179 ± 0.005° |
| γ | 90° |
| Cell volume | 2037.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018297.cif 2018297.hkl |
| 180851 | 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 2/01/82. |
2018297.cif 2018297.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. |
2018297.cif 2018297.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018297.cif 2018297.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. | 2018297.cif 2018297.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018297.cif 2018297.hkl |
| 31120 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018297, 2018298, 2018299 via cif-deposit CGI script. |
2018297.cif |
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Users of the data should acknowledge the original authors of the
structural data.