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Information card for entry 7153643
Preview
Coordinates | 7153643.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(3-((6-Ethynyl-9-methyl-9H-purin-2-yl)amino)phenyl)acetamide |
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Formula | C16 H14 N6 O |
Calculated formula | C16 H14 N6 O |
SMILES | O=C(N)Cc1cccc(Nc2nc3n(cnc3c(n2)C#C)C)c1 |
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 | 20.838 ± 0.004 Å |
b | 4.7845 ± 0.0009 Å |
c | 14.873 ± 0.004 Å |
α | 90° |
β | 105.57 ± 0.02° |
γ | 90° |
Cell volume | 1428.4 ± 0.6 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0947 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.136 |
Weighted residual factors for all reflections included in the refinement | 0.1575 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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