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Information card for entry 7153642
Preview
| Coordinates | 7153642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(3-((6-Ethynyl-7-methyl-7H-purin-2-yl)amino)phenyl)acetamide |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153642.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7153642.cif |
| 105752 | 2014-03-12 | cif/ Adding structures of 7153642, 7153643 via cif-deposit CGI script. |
7153642.cif |
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