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Information card for entry 2231687
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| Coordinates | 2231687.cif |
|---|---|
| Structure factors | 2231687.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 8-(2-Hydroxyphenyl)-1,3-dimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione |
|---|---|
| Formula | C13 H12 N4 O3 |
| Calculated formula | C13 H12 N4 O3 |
| SMILES | O=C1N(C(=O)N(c2nc([nH]c12)c1ccccc1O)C)C |
| Title of publication | 8-(2-Hydroxyphenyl)-1,3-dimethyl-1<i>H</i>-purine-2,6(3<i>H</i>,7<i>H</i>)-dione |
| Authors of publication | Booysen, Irvin; Hlela, Thulani; Ismail, Muhammed; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2347 |
| a | 8.6418 ± 0.0005 Å |
| b | 5.9415 ± 0.0003 Å |
| c | 23.4475 ± 0.001 Å |
| α | 90° |
| β | 91.275 ± 0.002° |
| γ | 90° |
| Cell volume | 1203.62 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.1034 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
2231687.cif 2231687.hkl |
| 181238 | 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 2/23/16. |
2231687.cif 2231687.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. |
2231687.cif 2231687.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231687.cif 2231687.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231687.cif 2231687.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. | 2231687.cif 2231687.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231687.cif 2231687.hkl |
| 27820 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231687 via cif-deposit CGI script. |
2231687.cif |
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Users of the data should acknowledge the original authors of the
structural data.