Information card for entry 2004921

Structure parameters

• Chemical name: Diaqua 5,6-benzo-4,7-dioxa-1,10,13-triazacyclopentadecane-2,9-dione
• Formula: C14 H23 N3 O6
• Calculated formula: C14 H23 N3 O6
• SMILES: O=C1NCCNCCNC(=O)COc2c(OC1)cccc2.O.O
• 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: 7.3684 ± 0.0009 Å
• b: 22.641 ± 0.003 Å
• c: 10.479 ± 0.002 Å
• α: 90°
• β: 110.44 ± 0.01°
• γ: 90°
• Cell volume: 1638.1 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for all reflections: 1.191
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No