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Information card for entry 2236588
Preview
| Coordinates | 2236588.cif |
|---|---|
| Structure factors | 2236588.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-Anilino-3-benzylsulfanyl-6-(3-chloroanilino)-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one |
|---|---|
| Formula | C30 H23 Cl N6 O S |
| Calculated formula | C30 H23 Cl N6 O S |
| SMILES | Clc1cc(Nc2nc3n(nc(SCc4ccccc4)c3c(=O)n2Nc2ccccc2)c2ccccc2)ccc1 |
| Title of publication | 5-Anilino-3-benzylsulfanyl-6-(3-chloroanilino)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one |
| Authors of publication | Wang, Hong-Qing; He, Fang-Fang; Wang, Xiao-Feng; Zhou, Wei-Ping; Liu, Zhao-Jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2895 |
| a | 10.881 ± 0.005 Å |
| b | 10.948 ± 0.004 Å |
| c | 12.496 ± 0.005 Å |
| α | 103.824 ± 0.007° |
| β | 109.725 ± 0.007° |
| γ | 93.377 ± 0.007° |
| Cell volume | 1344.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236588.cif 2236588.hkl |
| 201979 | 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. |
2236588.cif 2236588.hkl |
| 181287 | 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 2/23/65. |
2236588.cif 2236588.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. |
2236588.cif 2236588.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236588.cif 2236588.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. | 2236588.cif 2236588.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236588.cif 2236588.hkl |
| 70168 | 2012-12-21 | cif/ Adding structures of 2236588 via cif-deposit CGI script. |
2236588.cif |
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Users of the data should acknowledge the original authors of the
structural data.