Information card for entry 7151110

Structure parameters

• Formula: C27 H27 Cl N4 O3
• 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 ų
• 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