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Information card for entry 7156130
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Coordinates | 7156130.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Ethyl 5'-(4-chlorophenyl)-1',2-diphenyl-1'H,2H-3,4'-bipyrazole-5-carboxylate |
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Formula | C27 H21 Cl N4 O2 |
Calculated formula | C27 H21 Cl N4 O2 |
SMILES | Clc1ccc(c2nn(cc2c2n(nc(c2)C(=O)OCC)c2ccccc2)c2ccccc2)cc1 |
Title of publication | A chemo- and regiocontrolled approach to bipyrazoles and pyridones via the reaction of ethyl 5-acyl-4-pyrone-2-carboxylates with hydrazines. |
Authors of publication | Obydennov, D. L.; Khammatova, L. R.; Eltsov, O. S.; Sosnovskikh, V. Y. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 10 |
Pages of publication | 1692 - 1707 |
a | 8.803 ± 0.006 Å |
b | 10.863 ± 0.006 Å |
c | 12.961 ± 0.011 Å |
α | 84.4 ± 0.06° |
β | 71.46 ± 0.07° |
γ | 80.99 ± 0.05° |
Cell volume | 1159.1 ± 1.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.0599 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.1287 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7156130.html
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