Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7210468
Preview
| Coordinates | 7210468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(9H-carbazol-9-yl)-3-(4-methoxy-6-methylsulfanyl-1H- pyrazolo (3,4-d)pyrimidin-1-yl)-2-methylenepropane |
|---|---|
| Chemical name | 1-(9H-carbazol-9-yl)-3-(4-methoxy-6-methylsulfanyl-1H-pyrazolo [3,4-d]pyrimidin-1-yl)-2-methylenepropane |
| Formula | C23 H21 N5 O S |
| Calculated formula | C23 H21 N5 O S |
| SMILES | c1cccc2c1n(CC(=C)Cn1c3c(cn1)c(nc(n3)SC)OC)c1ccccc21 |
| 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 | 8.5125 ± 0.0005 Å |
| b | 10.6289 ± 0.0007 Å |
| c | 11.9705 ± 0.0008 Å |
| α | 70.965 ± 0.003° |
| β | 81.944 ± 0.003° |
| γ | 86.356 ± 0.003° |
| Cell volume | 1013.56 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 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. |
7210468.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. |
7210468.cif |
| 88410 | 2013-09-12 | cif/ Adding structures of 7210464, 7210465, 7210466, 7210467, 7210468 via cif-deposit CGI script. |
7210468.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.