Information card for entry 7213539

Structure parameters

• Formula: C19 H17 N O4
• Calculated formula: C19 H17 N O4
• SMILES: Oc1ccccc1OCc1nc(ccc1)COc1ccccc1O
• Title of publication: Alkali metal ion selectivities of podands that form pseudo-cyclic structures by intramolecular hydrogen bonding
• Authors of publication: Habata, Yoichi; Fukuda, Yoji; Akabori, Sadatoshi; Bradshaw, Jerald S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 865
• a: 8.117 ± 0.006 Å
• b: 19.978 ± 0.007 Å
• c: 19.981 ± 0.008 Å
• α: 90°
• β: 92.91 ± 0.05°
• γ: 90°
• Cell volume: 3236 ± 3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.414
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No