Information card for entry 7153984

Structure parameters

• Formula: C17 H27 N3 O6
• Calculated formula: C17 H27 N3 O6
• Title of publication: Modulation of DNA-polyamide interaction by β-alanine substitutions: a study of positional effects on binding affinity, kinetics and thermodynamics.
• Authors of publication: Wang, Shuo; Aston, Karl; Koeller, Kevin J.; Harris, G. Davis; Rath, Nigam P.; Bashkin, James K.; Wilson, W. David
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 7523 - 7536
• a: 12.2285 ± 0.0009 Å
• b: 8.4147 ± 0.0006 Å
• c: 18.9773 ± 0.0015 Å
• α: 90°
• β: 104.836 ± 0.004°
• γ: 90°
• Cell volume: 1887.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No