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Information card for entry 7153029
Preview
Coordinates | 7153029.cif |
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Original paper (by DOI) | HTML |
Chemical name | 7-benzyl-4-phenyl-5-(phenylthio)-7H-pyrrolo[2,3-d]pyrimidine |
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Formula | C25 H19 N3 S |
Calculated formula | C25 H19 N3 S |
SMILES | n1cnc2c(c1c1ccccc1)c(cn2Cc1ccccc1)Sc1ccccc1 |
Title of publication | Direct C-H sulfenylation of purines and deazapurines. |
Authors of publication | Klečka, Martin; Pohl, Radek; Cejka, Jan; Hocek, Michal |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2013 |
Journal volume | 11 |
Journal issue | 31 |
Pages of publication | 5189 - 5193 |
a | 5.9059 ± 0.0003 Å |
b | 13.568 ± 0.0005 Å |
c | 24.5309 ± 0.0009 Å |
α | 90° |
β | 91.499 ± 0.004° |
γ | 90° |
Cell volume | 1965.02 ± 0.14 Å3 |
Cell temperature | 190 K |
Ambient diffraction temperature | 190 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0463 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for all reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.0502 |
Weighted residual factors for all reflections included in the refinement | 0.0502 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0885 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7153029.html
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