Information card for entry 2004920

Structure parameters

• Chemical name: 5,6-BENZO-4,7-DIOXA-1,10,14-TRIAZACYCLOHEPTADECANE-2,9-DIONE
• Formula: C16 H23 N3 O4
• Calculated formula: C16 H23 N3 O4
• SMILES: O=C1NCCCNCCCNC(=O)COc2c(OC1)cccc2
• Title of publication: Structure-Based Rationalization of the Ionophore Character of Lead-Selective Amide‒Ether‒Amine-Containing Macrocycles: 2,3-Benzo-1,4-dioxa-7,11,15-triazacycloheptadec-2-ene-6,16-dione and 2,3-Benzo-1,4-dioxa-7,10,13-triazacyclopentadec-2-ene-6,14-dione‒Water (1/2)
• Journal of publication: Acta Crystallographica C
• Year of publication: 1996
• Journal volume: 52
• Pages of publication: 1232 - 1236
• a: 19.825 ± 0.005 Å
• b: 16.714 ± 0.002 Å
• c: 4.905 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.3 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for all reflections: 1.918
• Goodness-of-fit parameter for significantly intense reflections: 1.219
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No