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Information card for entry 7210468
Preview
Coordinates | 7210468.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1-(9H-carbazol-9-yl)-3-(4-methoxy-6-methylsulfanyl-1H- pyrazolo (3,4-d)pyrimidin-1-yl)-2-methylenepropane |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7210468.html
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Users of the data should acknowledge the original authors of the
structural data.