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Information card for entry 2232472
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| Coordinates | 2232472.cif |
|---|---|
| Structure factors | 2232472.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Pentoxifylline |
|---|---|
| Chemical name | 3,7-Dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione |
| Formula | C13 H18 N4 O3 |
| Calculated formula | C13 H18 N4 O3 |
| SMILES | O=C1N(CCCCC(=O)C)C(=O)N(c2c1n(C)cn2)C |
| Title of publication | Monoclinic polymorph of 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione |
| Authors of publication | Stepanovs, Dmitrijs; Mishnev, Anatoly |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2851 |
| a | 9.743 ± 0.006 Å |
| b | 17.41 ± 0.008 Å |
| c | 7.956 ± 0.003 Å |
| α | 90° |
| β | 90.89 ± 0.02° |
| γ | 90° |
| Cell volume | 1349.4 ± 1.2 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 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 | 0.1271 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2232472.cif 2232472.hkl |
| 181246 | 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 2/23/24. |
2232472.cif 2232472.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. |
2232472.cif 2232472.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232472.cif 2232472.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232472.cif 2232472.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232472.cif 2232472.hkl |
| 31134 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232472 via cif-deposit CGI script. |
2232472.cif |
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Users of the data should acknowledge the original authors of the
structural data.