Information card for entry 7112643

Structure parameters

• Formula: C26 H32 N5 O5.5 S2
• Calculated formula: C26 H32 N5 O5.5 S2
• SMILES: S(=O)(=O)(Nc1nc(ccc1)c1sc(nc1C)NC(=O)[C@H]1N(CCCC1)C(=O)C)c1ccccc1.O=C(C)C.O
• Title of publication: Potent, selective small molecule inhibitors of type III phosphatidylinositol-4-kinase alpha- but not beta-inhibit the phosphatidylinositol signaling cascade and cancer cell proliferation
• Authors of publication: Michael J. Waring; David M. Andrews; Paul F. Faulder; Vikki Flemington; Jennifer C. McKelvie; Sarita Maman; Marian Preston; Piotr Raubo; Graeme R. Robb; Karen Roberts; Rachel Rowlinson; James M. Smith; Martin E. Swarbrick; Iris Treinies; Jon J. G. Winter; Robert J. Wood
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5388
• a: 7.6067 ± 0.0005 Å
• b: 16.4862 ± 0.0012 Å
• c: 43.712 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5481.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No