Information card for entry 7213540

Structure parameters

• Formula: C21 H17 N O6
• Calculated formula: C21 H17 N O6
• SMILES: O(Cc1nc(ccc1)COC(=O)c1c(O)cccc1)C(=O)c1c(O)cccc1
• 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: 8.254 ± 0.009 Å
• b: 14.99 ± 0.01 Å
• c: 8.05 ± 0.01 Å
• α: 102.1 ± 0.1°
• β: 111.99 ± 0.09°
• γ: 78.4 ± 0.09°
• Cell volume: 894.7 ± 1.7 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No