Information card for entry 2202543

Structure parameters

• Formula: C20 H27 N2 O3.5
• Calculated formula: C20 H27 N2 O3.5
• SMILES: O.O1c2c(CNCCNCc3c(OCCOCC1)cccc3)cccc2
• Title of publication: 1,15-Diaza-3,4:12,13-dibenzo-5,8,11-trioxacycloheptadecane hemihydrate
• Authors of publication: Hökelek, Tuncer; Bilge, Selen; Kılıç, Zeynel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1607 - o1609
• a: 24.457 ± 0.002 Å
• b: 7.5165 ± 0.0012 Å
• c: 23.865 ± 0.002 Å
• α: 90°
• β: 116.768 ± 0.009°
• γ: 90°
• Cell volume: 3917 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes