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Information card for entry 2240237
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| Coordinates | 2240237.cif |
|---|---|
| Structure factors | 2240237.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-4-methylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
|---|---|
| Formula | C7 H8 N4 S |
| Calculated formula | C7 H8 N4 S |
| SMILES | c1nc(c2c(n1)n(C)nc2)SC |
| Title of publication | Crystal structure of 1-methyl-4-methylsulfanyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine |
| Authors of publication | El Fal, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1281 |
| a | 7.9309 ± 0.0014 Å |
| b | 15.335 ± 0.003 Å |
| c | 6.7158 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 816.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240237.cif 2240237.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240237.cif 2240237.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240237.cif 2240237.hkl |
| 127781 | 2014-11-22 | cif/ hkl/ Adding structures of 2240237 via cif-deposit CGI script. |
2240237.cif 2240237.hkl |
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Users of the data should acknowledge the original authors of the
structural data.