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Information card for entry 4028246
Preview
Coordinates | 4028246.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H15 Cl N2 |
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Calculated formula | C21 H15 Cl N2 |
SMILES | c1(ccc(cc1)c1cc(c2ccccc2)nn1c1ccccc1)Cl |
Title of publication | Cyclocondensation of Arylhydrazines with 1,3-Bis(het)arylmonothio-1,3-diketones and 1,3-Bis(het)aryl-3-(methylthio)-2-propenones: Synthesis of 1-Aryl-3,5-bis(het)arylpyrazoles with Complementary Regioselectivity |
Authors of publication | S. Vijay Kumar; Santosh K. Yadav; B. Raghava; B. Saraiah; H. Ila; K. S. Rangappa; Arpan Hazra |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 4960 - 4973 |
a | 13.053 ± 0.005 Å |
b | 5.964 ± 0.005 Å |
c | 22.4 ± 0.005 Å |
α | 90° |
β | 104.204 ± 0.005° |
γ | 90° |
Cell volume | 1690.5 ± 1.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.141 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.1135 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
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/4028246.html
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