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Information card for entry 2227911
Preview
| Coordinates | 2227911.cif |
|---|---|
| Structure factors | 2227911.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Phenyl-2-(pyrrolidin-1-yl)-5,6-dihydro-8<i>H</i>- thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
|---|---|
| Formula | C19 H19 N3 O S2 |
| Calculated formula | C19 H19 N3 O S2 |
| SMILES | s1c2nc(n(c(=O)c2c2CCSCc12)c1ccccc1)N1CCCC1 |
| Title of publication | 3-Phenyl-2-(pyrrolidin-1-yl)-5,6-dihydro-8<i>H</i>-thiopyrano[4',3':4,5]thieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
| Authors of publication | Meng, Shuang-Ming; Xie, Hai; Fan, Yue-Qin; Jing, Bu-qin; Guo, Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2403 |
| a | 8.1484 ± 0.0008 Å |
| b | 9.3455 ± 0.0009 Å |
| c | 12.1834 ± 0.0012 Å |
| α | 73.668 ± 0.001° |
| β | 88.629 ± 0.001° |
| γ | 79.568 ± 0.001° |
| Cell volume | 875.26 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227911.cif 2227911.hkl |
| 181200 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79. |
2227911.cif 2227911.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227911.cif 2227911.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227911.cif 2227911.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. | 2227911.cif 2227911.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227911.cif 2227911.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227911.cif 2227911.hkl |
| 4948 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227911 via cif-deposit CGI script. |
2227911.cif |
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Users of the data should acknowledge the original authors of the
structural data.