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Information card for entry 1520261
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1520261.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H20 Cl F N4 O3 |
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Calculated formula | C20 H20 Cl F N4 O3 |
SMILES | c1(c(nccc1)NCc1c(cccc1F)Cl)C(=O)NN1C(=O)C(C1=O)(CC)CC |
Title of publication | A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors |
Authors of publication | Areias, L. R. P.; Ruivo, E. F. P.; Gonçalves, L. M.; Duarte, M. T.; André, V.; Moreira, R.; Lucas, S. D.; Guedes, R. C. |
Journal of publication | RSC Advances |
Year of publication | 2015 |
Journal volume | 5 |
Journal issue | 64 |
Pages of publication | 51717 - 51721 |
a | 22.318 ± 0.004 Å |
b | 10.108 ± 0.003 Å |
c | 9.029 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2036.9 ± 1.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0974 |
Residual factor for significantly intense reflections | 0.0812 |
Weighted residual factors for significantly intense reflections | 0.2212 |
Weighted residual factors for all reflections included in the refinement | 0.2366 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71069 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/1520261.html
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Users of the data should acknowledge the original authors of the
structural data.