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Information card for entry 4030146
Preview
Coordinates | 4030146.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | compound 3 |
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Formula | C29 H22 F3 N3 O |
Calculated formula | C29 H22 F3 N3 O |
SMILES | c1(c(c(nc2c1c(C)nn2c1ccccc1)C(F)(F)F)C(=O)c1ccccc1)c1cc(ccc1)CC |
Title of publication | Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational analysis and absolute configuration. |
Authors of publication | Gunasekaran, Pethaiah; Perumal, Subbu; Menéndez, J Carlos; Mancinelli, Michele; Ranieri, Silvia; Mazzanti, Andrea |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 22 |
Pages of publication | 11039 - 11050 |
a | 8.659 ± 0.003 Å |
b | 10.157 ± 0.004 Å |
c | 14.308 ± 0.005 Å |
α | 97.338 ± 0.004° |
β | 94.911 ± 0.004° |
γ | 107.3 ± 0.004° |
Cell volume | 1181.4 ± 0.7 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1012 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.1233 |
Weighted residual factors for all reflections included in the refinement | 0.1527 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4030146.html
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