Information card for entry 4111202

Structure parameters

• Formula: C14 H14 N4 O5 S
• Calculated formula: C14 H14 N4 O5 S
• SMILES: S(=O)(=O)(c1ccc(N(C)C(=O)Nc2ccccc2)c(c1)N(=O)=O)N
• Title of publication: Design, Synthesis, and Computational Studies of Inhibitors of Bcl-XL
• Authors of publication: Cheol-Min Park; Tetsuro Oie; Andrew M. Petros; Haichao Zhang; Paul M. Nimmer; Rodger F. Henry; Steven W. Elmore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16206 - 16212
• a: 8.455 ± 0.009 Å
• b: 17.191 ± 0.018 Å
• c: 10.498 ± 0.011 Å
• α: 90°
• β: 101.633 ± 0.018°
• γ: 90°
• Cell volume: 1495 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No