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Information card for entry 2239457
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| Coordinates | 2239457.cif |
|---|---|
| Structure factors | 2239457.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-Benzyl-6-benzylsulfanyl-9<i>H</i>-purin-2-amine |
|---|---|
| Formula | C19 H17 N5 S |
| Calculated formula | C19 H17 N5 S |
| SMILES | Nc1nc(SCc2ccccc2)c2c(n1)n(cn2)Cc1ccccc1 |
| Title of publication | 9-Benzyl-6-benzylsulfanyl-9<i>H</i>-purin-2-amine |
| Authors of publication | Hariono, Maywan; Wahab, Habibah A.; Tan, Mei Lan; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o288 |
| a | 16.7346 ± 0.0007 Å |
| b | 5.5511 ± 0.0003 Å |
| c | 20.4817 ± 0.001 Å |
| α | 90° |
| β | 121.325 ± 0.003° |
| γ | 90° |
| Cell volume | 1625.31 ± 0.15 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239457.cif 2239457.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239457.cif 2239457.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239457.cif 2239457.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239457.cif 2239457.hkl |
| 110740 | 2014-04-19 | cif/ hkl/ Adding structures of 2239457 via cif-deposit CGI script. |
2239457.cif 2239457.hkl |
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Users of the data should acknowledge the original authors of the
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