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Information card for entry 2019535
Preview
| Coordinates | 2019535.cif |
|---|---|
| Structure factors | 2019535.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(4-Fluorobenzylsulfanyl)-4-(methoxycarboxymethoxy)-5,6-trimethylenepyrimidine |
|---|---|
| Chemical name | Methyl 2-({2-[(4-fluorobenzyl)sulfanyl]-6,7-dihydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-yl}oxy)acetate |
| Formula | C17 H17 F N2 O3 S |
| Calculated formula | C17 H17 F N2 O3 S |
| SMILES | COC(=O)COc1nc(SCc2ccc(cc2)F)nc2c1CCC2 |
| Title of publication | Supramolecular structures in three thiouracil derivatives: 5,6-trimethylene-2-sulfanylidene-1,2-dihydropyrimidin-4(3<i>H</i>)-one, 2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4(3<i>H</i>)-one and methyl 2-{[2-(4-fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-yl]oxy}acetate |
| Authors of publication | Zhou, Yu-Jun; Lv, Jing; Yu, Kai; Ma, Jian-Ping; Guo, Dian-Shun |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | 416 - 420 |
| a | 17.1673 ± 0.0012 Å |
| b | 8.1187 ± 0.0005 Å |
| c | 23.7393 ± 0.0016 Å |
| α | 90° |
| β | 102.045 ± 0.007° |
| γ | 90° |
| Cell volume | 3235.8 ± 0.4 Å3 |
| Cell temperature | 99.95 ± 0.13 K |
| Ambient diffraction temperature | 99.95 ± 0.13 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019535.cif 2019535.hkl |
| 180863 | 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 2/01/95. |
2019535.cif 2019535.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. |
2019535.cif 2019535.hkl |
| 112837 | 2014-05-05 | cif/ hkl/ Adding structures of 2019533, 2019534, 2019535 via cif-deposit CGI script. |
2019535.cif 2019535.hkl |
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Users of the data should acknowledge the original authors of the
structural data.