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Information card for entry 1556404
Preview
Coordinates | 1556404.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H21 N3 |
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Calculated formula | C20 H21 N3 |
SMILES | n1n(C2CCCCC2)c(nc1c1ccccc1)c1ccccc1 |
Title of publication | Copper-mediated efficient three-component synthesis of 1,2,4-triazoles from amines and nitriles |
Authors of publication | Kuang, Jinqiang; Chen, Bo; Ma, Shengming |
Journal of publication | Org. Chem. Front. |
Year of publication | 2014 |
Journal volume | 1 |
Journal issue | 2 |
Pages of publication | 186 |
a | 15.3067 ± 0.0009 Å |
b | 12.1443 ± 0.0007 Å |
c | 18.1692 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3377.5 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.068 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for significantly intense reflections | 0.0804 |
Weighted residual factors for all reflections included in the refinement | 0.0943 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
244781 (current) | 2019-11-28 | cif/ Adding structures of 1556404, 1556405 via cif-deposit CGI script. |
1556404.cif |
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