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Information card for entry 7151109
Preview
| Coordinates | 7151109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H19 Cl2 N3 O2 |
|---|---|
| Calculated formula | C20 H19 Cl2 N3 O2 |
| SMILES | Clc1nc(Cl)nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1 |
| Title of publication | Structure-based design of 2-arylamino-4-cyclohexylmethoxy-5-nitroso-6-aminopyrimidine inhibitors of cyclin-dependent kinase 2. |
| Authors of publication | Marchetti, Francesco; Sayle, Kerry L.; Bentley, Johanne; Clegg, William; Curtin, Nicola J.; Endicott, Jane A.; Golding, Bernard T.; Griffin, Roger J.; Haggerty, Karen; Harrington, Ross W.; Mesguiche, Veronique; Newell, David R.; Noble, Martin E. M.; Parsons, Rachel J.; Pratt, David J.; Wang, Lan Z.; Hardcastle, Ian R. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 1577 - 1585 |
| a | 21.9143 ± 0.001 Å |
| b | 10.1032 ± 0.0005 Å |
| c | 8.7088 ± 0.0004 Å |
| α | 90° |
| β | 98.099 ± 0.001° |
| γ | 90° |
| Cell volume | 1908.94 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.8462 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151109.cif |
| 180297 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11. |
7151109.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151109.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151109.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151109.cif |
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