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Information card for entry 2300265
Preview
| Coordinates | 2300265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 8-(3-chloroiminephenyl)xantine |
|---|---|
| Chemical name | 8-{[(1E)-(3-bromophenyl)methylene]amino}-1,3,7-trimethyl-3,7-dihydro- -1H-purine-2,6-dione |
| Formula | C15 H14 Br N5 O2 |
| Calculated formula | C15 H14 Br N5 O2 |
| SMILES | c1(n(c2c(n1)N(C(=O)N(C2=O)C)C)C)/N=C/c1cccc(c1)Br |
| Title of publication | Crystal structure study of selected xanthine derivatives |
| Authors of publication | Lasocha, W.; Gaweł, B.; Rafalska-Lasocha, A.; Pawłowski, M.; Talik, P.; Paszkowicz, W. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2010 |
| Journal volume | 43 |
| Journal issue | 1 |
| Pages of publication | 163 - 167 |
| a | 11.479 ± 0.002 Å |
| b | 14.738 ± 0.003 Å |
| c | 4.476 ± 0.0008 Å |
| α | 93.65 ± 0.02° |
| β | 94.16 ± 0.01° |
| γ | 93.71 ± 0.02° |
| Cell volume | 751.9 ± 0.2 Å3 |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1139 |
| Residual factor for significantly intense reflections | 0.1136 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.79989 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201980 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2300265.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2300265.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2300265.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300265.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2300265.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2300265.cif |
| 1021 | 2010-03-05 | cif/2/ Adding CIFs after IUCr 2010 February data processing. |
2300265.cif |
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Users of the data should acknowledge the original authors of the
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