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Information card for entry 7131790
Preview
Coordinates | 7131790.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1-(4-(p-tolyl)-2H-1,2,3-triazol-2-yl)ethan-1-one |
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Formula | C11 H11 N3 O |
Calculated formula | C11 H11 N3 O |
SMILES | O=C(n1nc(cn1)c1ccc(cc1)C)C |
Title of publication | N-Acyl-1,2,3-triazoles – key intermediates in denitrogenative transformations |
Authors of publication | Motornov, Vladimir; Pohl, Radek; Klepetarova, Blanka; Beier, Petr |
Journal of publication | Chemical Communications |
Year of publication | 2023 |
a | 7.7087 ± 0.0002 Å |
b | 11.2855 ± 0.0002 Å |
c | 12.0893 ± 0.0002 Å |
α | 90° |
β | 102.969 ± 0.0006° |
γ | 90° |
Cell volume | 1024.9 ± 0.04 Å3 |
Cell temperature | 180 K |
Ambient diffraction temperature | 180 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 | 0.0396 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for all reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.0404 |
Weighted residual factors for all reflections included in the refinement | 0.0404 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0701 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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