Information card for entry 7153983

Structure parameters

• Formula: C15 H25 N3 O6
• Calculated formula: C15 H25 N3 O6
• SMILES: O=C(O)c1n(cc(NC(=O)CCNC(=O)OC(C)(C)C)c1)C.CO
• 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: 8.6327 ± 0.0004 Å
• b: 8.4467 ± 0.0004 Å
• c: 24.0094 ± 0.0012 Å
• α: 90°
• β: 95.597 ± 0.003°
• γ: 90°
• Cell volume: 1742.37 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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