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Information card for entry 2018303
Preview
| Coordinates | 2018303.cif |
|---|---|
| Structure factors | 2018303.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diyl)bis(azanediyl)bis(1- methylpyrrolidin-2-one) |
|---|---|
| Formula | C22 H27 Cl N6 O2 |
| Calculated formula | C22 H27 Cl N6 O2 |
| SMILES | n1c(nc(c(c1CC)c1ccc(cc1)Cl)N[C@H]1N(C)C(=O)CC1)N[C@@H]1N(C)C(=O)CC1.n1c(nc(c(c1CC)c1ccc(cc1)Cl)N[C@@H]1N(C)C(=O)CC1)N[C@H]1N(C)C(=O)CC1 |
| Title of publication | A new polymorph and two pseudopolymorphs of pyrimethamine |
| Authors of publication | Tutughamiarso, Maya; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o428 - o434 |
| a | 6.7742 ± 0.0006 Å |
| b | 9.2265 ± 0.0008 Å |
| c | 17.3345 ± 0.0015 Å |
| α | 95.363 ± 0.007° |
| β | 92.435 ± 0.007° |
| γ | 93.783 ± 0.007° |
| Cell volume | 1075.06 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1026 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2018303.cif 2018303.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. |
2018303.cif 2018303.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018303.cif 2018303.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. | 2018303.cif 2018303.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018303.cif 2018303.hkl |
| 31121 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018300, 2018301, 2018302, 2018303 via cif-deposit CGI script. |
2018303.cif |
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Users of the data should acknowledge the original authors of the
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