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Information card for entry 7153642
Preview
Coordinates | 7153642.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(3-((6-Ethynyl-7-methyl-7H-purin-2-yl)amino)phenyl)acetamide |
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Formula | C16.5 H16 N6 O1.5 |
Calculated formula | C16.5 H16 N6 O1.5 |
SMILES | O=C(N)Cc1cccc(Nc2nc3ncn(c3c(n2)C#C)C)c1.OC |
Title of publication | Model system for irreversible inhibition of Nek2: thiol addition to ethynylpurines and related substituted heterocycles. |
Authors of publication | Lebraud, Honorine; Coxon, Christopher R.; Archard, Victoria S.; Bawn, Carlo M.; Carbain, Benoit; Matheson, Christopher J.; Turner, David M.; Cano, Celine; Griffin, Roger J.; Hardcastle, Ian R.; Baisch, Ulrich; Harrington, Ross W.; Golding, Bernard T. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2014 |
Journal volume | 12 |
Journal issue | 1 |
Pages of publication | 141 - 148 |
a | 15.373 ± 0.0007 Å |
b | 14.1912 ± 0.0004 Å |
c | 16.2612 ± 0.0007 Å |
α | 90° |
β | 117.831 ± 0.006° |
γ | 90° |
Cell volume | 3137.2 ± 0.3 Å3 |
Cell temperature | 150.15 K |
Ambient diffraction temperature | 150.15 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 | 0.0569 |
Residual factor for significantly intense reflections | 0.0436 |
Weighted residual factors for significantly intense reflections | 0.1046 |
Weighted residual factors for all reflections included in the refinement | 0.1134 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.7107 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/7153642.html
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