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Information card for entry 2019534
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| Coordinates | 2019534.cif |
|---|---|
| Structure factors | 2019534.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(4-Fluorobenzylsulfanyl)-5,6-trimethylenepyrimidin-4-one |
|---|---|
| Chemical name | 2-[(4-Fluorobenzyl)sulfanyl]-3,4,6,7-tetrahydro-5<i>H</i>-cyclopenta[<i>d</i>]pyrimidin-4-one |
| Formula | C14 H13 F N2 O S |
| Calculated formula | C14 H13 F N2 O S |
| 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 | 25.381 ± 0.007 Å |
| b | 5.8848 ± 0.0018 Å |
| c | 19.738 ± 0.006 Å |
| α | 90° |
| β | 113.626 ± 0.004° |
| γ | 90° |
| Cell volume | 2701 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0643 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2019534.cif 2019534.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. |
2019534.cif 2019534.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. |
2019534.cif 2019534.hkl |
| 112837 | 2014-05-05 | cif/ hkl/ Adding structures of 2019533, 2019534, 2019535 via cif-deposit CGI script. |
2019534.cif 2019534.hkl |
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Users of the data should acknowledge the original authors of the
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