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Information card for entry 7150640
Preview
| Coordinates | 7150640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | (7-benzyl-4-phenyl-6-p-tolyl-7H-pyrrolo(2,3-d)pyrimidine) |
|---|---|
| Chemical name | (7-benzyl-4-phenyl-6-p-tolyl-7H-pyrrolo[2,3-d]pyrimidine) |
| Formula | C26 H21 N3 |
| Calculated formula | C26 H21 N3 |
| SMILES | c1ccccc1c1ncnc2n(c(cc12)c1ccc(cc1)C)Cc1ccccc1 |
| Title of publication | Direct C‒H borylation and C‒H arylation of pyrrolo[2,3-d]pyrimidines: synthesis of 6,8-disubstituted 7-deazapurines |
| Authors of publication | Klečka, Martin; Pohl, Radek; Klepetářová, Blanka; Hocek, Michal |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 5 |
| Pages of publication | 866 - 868 |
| a | 9.8513 ± 0.0018 Å |
| b | 10.4417 ± 0.0018 Å |
| c | 11.565 ± 0.002 Å |
| α | 101.076 ± 0.014° |
| β | 114.026 ± 0.017° |
| γ | 104.117 ± 0.015° |
| Cell volume | 995.1 ± 0.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0791 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for all reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.061 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0007 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150640.cif |
| 180292 | 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 7/15/06. |
7150640.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150640.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150640.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150640.cif |
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