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Information card for entry 7207116
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Coordinates | 7207116.cif |
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Original paper (by DOI) | HTML |
Common name | none |
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Chemical name | 2-(2-(4-chloro-6-(methylsulfonyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl) phthalazin-1(2H)-one |
Formula | C16 H13 Cl N6 O3 S |
Calculated formula | C16 H13 Cl N6 O3 S |
SMILES | c1c2c(Cl)nc(nc2n(CCn2c(=O)c3ccccc3cn2)n1)S(=O)(=O)C |
Title of publication | Role of arene interactions and substituent effects in conformational (syn/anti) control of 1,2-diarylethanes |
Authors of publication | Avasthi, Kamlakar; Kumar, Amar; Aswal, Sangeeta; Kant, Ruchir; Raghunandan, Resmi; Maulik, Prakas R.; Khanna, Ranjana S.; Ravikumar, Krishnan |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 2 |
Pages of publication | 383 |
a | 13.6729 ± 0.0008 Å |
b | 9.0043 ± 0.0006 Å |
c | 13.8349 ± 0.0008 Å |
α | 90° |
β | 90.388 ± 0.005° |
γ | 90° |
Cell volume | 1703.24 ± 0.18 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 6 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0319 |
Residual factor for significantly intense reflections | 0.0315 |
Weighted residual factors for significantly intense reflections | 0.0812 |
Weighted residual factors for all reflections included in the refinement | 0.0816 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
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/7207116.html
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Users of the data should acknowledge the original authors of the
structural data.