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Information card for entry 7151110
Preview
Coordinates | 7151110.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C27 H27 Cl N4 O3 |
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Calculated formula | C27 H27 Cl N4 O3 |
SMILES | Clc1nc(nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c1)Nc1ccc(OC)cc1 |
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 | 16.962 ± 0.0014 Å |
b | 10.7877 ± 0.0009 Å |
c | 27.228 ± 0.002 Å |
α | 90° |
β | 98.375 ± 0.001° |
γ | 90° |
Cell volume | 4929.1 ± 0.7 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.1102 |
Weighted residual factors for all reflections included in the refinement | 0.1165 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.8462 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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