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Information card for entry 7151638
Preview
| Coordinates | 7151638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 N S2 |
|---|---|
| Calculated formula | C15 H11 N S2 |
| SMILES | s1cccc1c1n(c(cc1)c1sccc1)CC#C |
| Title of publication | Pyrrolyl-, 2-(2-thienyl)pyrrolyl- and 2,5-bis(2-thienyl)pyrrolyl-nucleosides: synthesis, molecular and electronic structure, and redox behaviour of C5-thymidine derivatives. |
| Authors of publication | Galindo, Miguel A.; Hannant, Jennifer; Harrington, Ross W.; Clegg, William; Horrocks, Benjamin R.; Pike, Andrew R.; Houlton, Andrew |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1555 - 1564 |
| a | 16.771 ± 0.0016 Å |
| b | 7.1231 ± 0.001 Å |
| c | 21.515 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2570.2 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180302 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/16. |
7151638.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151638.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151638.cif |
| 14970 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7151638, 7151639, 7151640, 7151641, 7151642 via cif-deposit CGI script. |
7151638.cif |
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Users of the data should acknowledge the original authors of the
structural data.