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Information card for entry 2237980
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| Coordinates | 2237980.cif |
|---|---|
| Structure factors | 2237980.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-Benzyl-9-isopropyl-9<i>H</i>-purin-6-amine |
|---|---|
| Formula | C15 H17 N5 |
| Calculated formula | C15 H17 N5 |
| SMILES | CC(n1cnc2c1ncnc2NCc1ccccc1)C |
| Title of publication | <i>N</i>-Benzyl-9-isopropyl-9<i>H</i>-purin-6-amine |
| Authors of publication | Gergela, David; Rouchal, Michal; Bartoš, Peter; Vícha, Robert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o954 - o955 |
| a | 12.9926 ± 0.0005 Å |
| b | 21.1673 ± 0.0007 Å |
| c | 11.2622 ± 0.0006 Å |
| α | 90° |
| β | 114.274 ± 0.005° |
| γ | 90° |
| Cell volume | 2823.5 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0546 |
| Weighted residual factors for all reflections included in the refinement | 0.0575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 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 2/23/79. |
2237980.cif 2237980.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. |
2237980.cif 2237980.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237980.cif 2237980.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237980.cif 2237980.hkl |
| 86677 | 2013-07-11 | cif/ Adding structures of 2237980 via cif-deposit CGI script. |
2237980.cif |
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Users of the data should acknowledge the original authors of the
structural data.