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Information card for entry 1507089
Preview
| Coordinates | 1507089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 4-Methoxyphenyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)-methanol |
|---|---|
| Formula | C20 H16 N2 O2 S |
| Calculated formula | C20 H16 N2 O2 S |
| SMILES | s1c2ncnc(c2cc1c1ccccc1)[C@@H](O)c1ccc(OC)cc1 |
| Title of publication | 4-metalated condensed pyrimidines: their preparation and reaction with aldehydes under Barbier-type conditions. |
| Authors of publication | Therkelsen, Frans D.; Rottländer, Mario; Thorup, Niels; Pedersen, Erik Bjerregaard |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1991 - 1994 |
| a | 5.8532 ± 0.0004 Å |
| b | 14.5436 ± 0.001 Å |
| c | 19.3274 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1645.3 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507089.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507089.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507089.cif |
| 51666 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507089 via cif-deposit CGI script. |
1507089.cif |
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Users of the data should acknowledge the original authors of the
structural data.