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Information card for entry 7218779
Preview
| Coordinates | 7218779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(7-benzyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methyl-2-nitrobenzenesulfonamide |
|---|---|
| Formula | C21 H19 N5 O5 S |
| Calculated formula | C21 H19 N5 O5 S |
| SMILES | n1cnc2c(c1OC)cc(n2Cc1ccccc1)N(S(=O)(=O)c1c(cccc1)N(=O)=O)C |
| Title of publication | Direct C‒H amination and C‒H chloroamination of 7-deazapurines |
| Authors of publication | Sabat, Nazarii; Klečka, Martin; Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 107 |
| Pages of publication | 62140 |
| a | 8.0254 ± 0.0002 Å |
| b | 8.5175 ± 0.0002 Å |
| c | 16.5553 ± 0.0004 Å |
| α | 76.069 ± 0.002° |
| β | 76.692 ± 0.002° |
| γ | 76.024 ± 0.002° |
| Cell volume | 1047.93 ± 0.05 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for all reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.0419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8205 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218779.cif |
| 127510 | 2014-11-19 | cif/ Adding structures of 7218778, 7218779, 7218780, 7218781 via cif-deposit CGI script. |
7218779.cif |
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Users of the data should acknowledge the original authors of the
structural data.