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Information card for entry 2240378
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| Coordinates | 2240378.cif |
|---|---|
| Structure factors | 2240378.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,5-Dibenzyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4(5<i>H</i>)-thione |
|---|---|
| Formula | C19 H16 N4 S |
| Calculated formula | C19 H16 N4 S |
| SMILES | c1(=S)c2cnn(c2ncn1Cc1ccccc1)Cc1ccccc1 |
| Title of publication | The crystal structure of 1,5-dibenzyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine-4(5<i>H</i>)-thione |
| 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 | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o95 - o96 |
| a | 4.4953 ± 0.0012 Å |
| b | 29.14 ± 0.008 Å |
| c | 6.3889 ± 0.0016 Å |
| α | 90° |
| β | 97.86 ± 0.009° |
| γ | 90° |
| Cell volume | 829 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240378.cif 2240378.hkl |
| 181323 | 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 2/24/03. |
2240378.cif 2240378.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. |
2240378.cif 2240378.hkl |
| 129527 | 2015-01-11 | cif/ hkl/ Adding structures of 2240378 via cif-deposit CGI script. |
2240378.cif 2240378.hkl |
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Users of the data should acknowledge the original authors of the
structural data.