Information card for entry 7153982

Structure parameters

• Formula: C16 H25 N3 O6
• Calculated formula: C16 H25 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: 5.6994 ± 0.0004 Å
• b: 12.1727 ± 0.0008 Å
• c: 13.5102 ± 0.0009 Å
• α: 73.506 ± 0.003°
• β: 88.323 ± 0.004°
• γ: 89.037 ± 0.004°
• Cell volume: 898.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No