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Information card for entry 7210464
Preview
| Coordinates | 7210464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3-Bis(4,6-dimethyl sulfanyl-1H-pyrazolo(3,4-d) pyrimidin-1- yl)-2-methylenyl propane |
|---|---|
| Chemical name | 1,3-Bis(4,6-dimethyl sulfanyl-1H-pyrazolo[3,4-d] pyrimidin-1-yl)-2-methylenyl propane |
| Formula | C18 H20 N8 S4 |
| Calculated formula | C18 H20 N8 S4 |
| SMILES | c1c2c(nc(nc2n(CC(=C)Cn2c3c(c(nc(n3)SC)SC)cn2)n1)SC)SC |
| Title of publication | An alternative to ‘propylene/Leonard linker’ for studying arene interactions in flexible pyrazolo[3,4-d]pyrimidine core based models both at molecular and supramolecular levels |
| Authors of publication | Avasthi, Kamlakar; Ansari, Amantullah; Kant, Ruchir; Maulik, Prakas R.; Ravikumar, Krishnan; Chattopadhyay, Partha; Adhikary, Nirmal D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 6 |
| Pages of publication | 2039 |
| a | 9.122 ± 0.005 Å |
| b | 9.56 ± 0.005 Å |
| c | 14.181 ± 0.005 Å |
| α | 102.828 ± 0.005° |
| β | 102.183 ± 0.005° |
| γ | 107.82 ± 0.005° |
| Cell volume | 1094.9 ± 0.9 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210464.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210464.cif |
| 88410 | 2013-09-12 | cif/ Adding structures of 7210464, 7210465, 7210466, 7210467, 7210468 via cif-deposit CGI script. |
7210464.cif |
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