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Information card for entry 2237744
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| Coordinates | 2237744.cif |
|---|---|
| Structure factors | 2237744.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9<i>H</i>-purine |
|---|---|
| Formula | C19 H23 N5 O3 |
| Calculated formula | C19 H23 N5 O3 |
| SMILES | O(c1cc(CNc2ncnc3c2ncn3C2OCCCC2)cc(OC)c1)C |
| Title of publication | 6-(3,5-Dimethoxybenzylamino)-9-(oxan-2-yl)-9<i>H</i>-purine |
| Authors of publication | Štarha, Pavel; Popa, Igor; Dvořák, Zdeněk; Trávníček, Zdeněk |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o533 |
| a | 8.6978 ± 0.0003 Å |
| b | 8.8318 ± 0.0003 Å |
| c | 12.1517 ± 0.0004 Å |
| α | 84.808 ± 0.003° |
| β | 78.674 ± 0.003° |
| γ | 82.039 ± 0.003° |
| Cell volume | 904.53 ± 0.05 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237744.cif 2237744.hkl |
| 181299 | 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 2/23/77. |
2237744.cif 2237744.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. |
2237744.cif 2237744.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. |
2237744.cif 2237744.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237744.cif 2237744.hkl |
| 85507 | 2013-05-07 | cif/ Adding structures of 2237744 via cif-deposit CGI script. |
2237744.cif |
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Users of the data should acknowledge the original authors of the
structural data.