Information card for entry 4502087

Structure parameters

• Common name: benzazonia-15-crown-5 salicylate
• Chemical name: 2,3,6,7,8,9,11,12-octahydro-5H-1,4,10,13,7- benzotetraoxaazoniacyclopentadecine 2-hydroxybenzoate
• Formula: C21 H27 N O7
• Calculated formula: C21 H27 N O7
• SMILES: O=C([O-])c1c(O)cccc1.O1CC[NH2+]CCOCCOc2c(OCC1)cccc2
• Title of publication: Structural Study of Salicylic Acid Salts of a Series of Azacycles and Azacrown Ethers†
• Authors of publication: Fonari, Marina S.; Ganin, Eduard V.; Basok, Stepan S.; Lyssenko, Konstantin A.; Zaworotko, Michael J.; Kravtsov, Victor Ch.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 5210
• a: 5.4184 ± 0.0005 Å
• b: 12.6 ± 0.0012 Å
• c: 15.9635 ± 0.0016 Å
• α: 112.789 ± 0.002°
• β: 95.915 ± 0.002°
• γ: 91.267 ± 0.002°
• Cell volume: 997.14 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No