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Information card for entry 4036520
Preview
Coordinates | 4036520.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H10 Cl3 N3 O4 |
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Calculated formula | C17 H10 Cl3 N3 O4 |
SMILES | Clc1c(n2ncc(c2c2ccccc2N(=O)=O)C(=O)OC)c(Cl)cc(Cl)c1 |
Title of publication | Synthesis and Rotational Isomerism of 1-Substituted Methyl (S)-[5-(2-Nitrophenyl)-1H-pyrazole-4-carbonyl]alaninates. |
Authors of publication | Šenica, Luka; Stopar, Karmen; Friedrich, Miha; Grošelj, Uroš; Plavec, Janez; Počkaj, Marta; Podlipnik, Črtomir; Štefane, Bogdan; Svete, Jurij |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 1 |
Pages of publication | 146 - 161 |
a | 8.1048 ± 0.0003 Å |
b | 9.4611 ± 0.0004 Å |
c | 11.8699 ± 0.0006 Å |
α | 89.649 ± 0.004° |
β | 83.896 ± 0.004° |
γ | 77.526 ± 0.003° |
Cell volume | 883.53 ± 0.07 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0527 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.1054 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/4036520.html
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Users of the data should acknowledge the original authors of the
structural data.