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Information card for entry 2232996
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| Coordinates | 2232996.cif |
|---|---|
| Structure factors | 2232996.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | theophylline |
|---|---|
| Chemical name | 1,3-dimethyl-7<i>H</i>-purine-2,6-dione |
| Formula | C7 H8 N4 O2 |
| Calculated formula | C7 H8 N4 O2 |
| SMILES | C1(=O)c2c(N(C(=O)N1C)C)nc[nH]2 |
| Title of publication | A monoclinic polymorph of theophylline |
| Authors of publication | Zhang, Shuo; Fischer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3357 |
| a | 7.8935 ± 0.0006 Å |
| b | 12.9087 ± 0.0007 Å |
| c | 15.9055 ± 0.0008 Å |
| α | 90° |
| β | 104.214 ± 0.005° |
| γ | 90° |
| Cell volume | 1571.07 ± 0.17 Å3 |
| Cell temperature | 299 K |
| Ambient diffraction temperature | 299 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
2232996.cif 2232996.hkl |
| 181251 | 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 2/23/29. |
2232996.cif 2232996.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. |
2232996.cif 2232996.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232996.cif 2232996.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. | 2232996.cif 2232996.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232996.cif 2232996.hkl |
| 31889 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232996 via cif-deposit CGI script. |
2232996.cif |
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Users of the data should acknowledge the original authors of the
structural data.