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Information card for entry 2237954
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| Coordinates | 2237954.cif |
|---|---|
| Structure factors | 2237954.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine |
|---|---|
| Formula | C9 H9 Cl N4 |
| Calculated formula | C9 H9 Cl N4 |
| SMILES | C/C=C/Cn1cnc2c1ncnc2Cl |
| Title of publication | (<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine |
| Authors of publication | Lundvall, Fredrik; Kania, Jindrich; Gundersen, Lise-Lotte |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o849 |
| a | 8.1818 ± 0.0011 Å |
| b | 9.7103 ± 0.0013 Å |
| c | 13.9435 ± 0.0019 Å |
| α | 69.642 ± 0.001° |
| β | 75.448 ± 0.001° |
| γ | 67.032 ± 0.001° |
| Cell volume | 947.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237954.cif 2237954.hkl |
| 181301 | 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. |
2237954.cif 2237954.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. |
2237954.cif 2237954.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. |
2237954.cif 2237954.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237954.cif 2237954.hkl |
| 86642 | 2013-07-11 | cif/ Adding structures of 2237954 via cif-deposit CGI script. |
2237954.cif |
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Users of the data should acknowledge the original authors of the
structural data.