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Information card for entry 2018319
Preview
Coordinates | 2018319.cif |
---|---|
Structure factors | 2018319.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4- (4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-\ 5(1<i>H</i>)-one |
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Formula | C30 H24 Cl N3 O2 |
Calculated formula | C30 H24 Cl N3 O2 |
SMILES | n1(nc(c2c(c3C(=O)c4ccccc4c3nc12)c1ccc(cc1)OC)C(C)(C)C)c1ccc(Cl)cc1 |
Title of publication | A π-stacked chain of hydrogen-bonded dimers in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one and a π-stacked sheet of hydrogen-bonded chains in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one |
Authors of publication | Portilla, Jaime; Lizarazo, Carolina; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 12 |
Pages of publication | o479 - o483 |
a | 11.1911 ± 0.0009 Å |
b | 11.4258 ± 0.0008 Å |
c | 20.095 ± 0.002 Å |
α | 97.411 ± 0.006° |
β | 93.272 ± 0.007° |
γ | 107.635 ± 0.006° |
Cell volume | 2415.7 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0935 |
Residual factor for significantly intense reflections | 0.0484 |
Weighted residual factors for significantly intense reflections | 0.0963 |
Weighted residual factors for all reflections included in the refinement | 0.1152 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
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/2018319.html
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Users of the data should acknowledge the original authors of the
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