Information card for entry 7160871

Structure parameters

• Formula: C13 H16 N2 O6
• Calculated formula: C13 H16 N2 O6
• Title of publication: Dicarboxylate and dicarboxylic acid appended supramolecular self-associating amphiphiles as antimicrobial agents against high priority bacterial pathogens.
• Authors of publication: White, Lisa J.; Streather, Bree; Sutton, J. Mark; Rankin, Jennifer; Baker, Jennifer; Bennett, Charlotte; Wilson, Hollie B.; Hind, Charlotte K.; Hiscock, Jennifer R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• a: 27.123 ± 0.003 Å
• b: 6.2205 ± 0.0005 Å
• c: 7.7852 ± 0.0007 Å
• α: 90°
• β: 90.642 ± 0.01°
• γ: 90°
• Cell volume: 1313.4 ± 0.2 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 0.5 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: 0.1633
• Residual factor for significantly intense reflections: 0.1379
• Weighted residual factors for significantly intense reflections: 0.3935
• Weighted residual factors for all reflections included in the refinement: 0.4113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No