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Information card for entry 2209365
Preview
Coordinates | 2209365.cif |
---|---|
Structure factors | 2209365.hkl |
Original IUCr paper | HTML |
Chemical name | N-[4-(4-Chlorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide |
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Formula | C26 H21 Cl N4 O2 |
Calculated formula | C26 H21 Cl N4 O2 |
SMILES | Clc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)Nc3n(nc(c23)C)c2ccccc2)cc1.Clc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)Nc3n(nc(c23)C)c2ccccc2)cc1 |
Title of publication | <i>N</i>-[4-(4-Chlorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl]benzamide |
Authors of publication | Xiao-Jing Zhang; Jun-Yong Zhang; Shu-Jiang Tu; Run-Hong Jia |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | o2306 - o2307 |
a | 9.785 ± 0.005 Å |
b | 9.658 ± 0.005 Å |
c | 24.932 ± 0.012 Å |
α | 90° |
β | 101.283 ± 0.008° |
γ | 90° |
Cell volume | 2311 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.148 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.106 |
Weighted residual factors for all reflections included in the refinement | 0.147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2209365.html
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