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Information card for entry 4026911
Preview
Coordinates | 4026911.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H18 N4 O4 |
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Calculated formula | C23 H18 N4 O4 |
SMILES | O=N(=O)c1c(c(ccc1)c1ccccc1)c1nnn(c1C(=O)OC)Cc1ccccc1 |
Title of publication | Synthesis and Computational Analysis of Densely Functionalized Triazoles Using o-Nitrophenylalkynes |
Authors of publication | Melissa L. McIntosh; Ryne C. Johnston; Ommidala Pattawong; Bradley O. Ashburn; Michael R. Naffziger; Paul Ha-Yeon Cheong; Rich G. Carter |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 1101 - 1112 |
a | 9.3017 ± 0.0007 Å |
b | 9.7642 ± 0.0007 Å |
c | 21.914 ± 0.0016 Å |
α | 90° |
β | 92.503 ± 0.001° |
γ | 90° |
Cell volume | 1988.4 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0439 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.1003 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026911.html
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