Information card for entry 7151109

Structure parameters

• 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 ų
• 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