Information card for entry 4022769

Structure parameters

• Formula: C22 H28 N2 O6
• Calculated formula: C22 H28 N2 O6
• SMILES: c1(c(cccc1C(=O)NCCCCCCCCNC(=O)c1cccc(c1O)O)O)O
• Title of publication: Ortho-Substituted Catechol Derivatives: The Effect of Intramolecular Hydrogen-Bonding Pathways on Chloride Anion Recognition
• Authors of publication: Keith J. Winstanley; David K. Smith
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2803 - 2815
• a: 13.927 ± 0.003 Å
• b: 9.874 ± 0.002 Å
• c: 15.389 ± 0.004 Å
• α: 90°
• β: 96.09 ± 0.005°
• γ: 90°
• Cell volume: 2104.3 ± 0.8 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: 0.0683
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No