Information card for entry 2016049

Structure parameters

• Chemical name: 6,7,9,10,12,13,20,21-octahydro-5H,14H-8,11,19,22-tetraoxa- 5,14-diazadibenzo[a,g]cyclooctadecene
• Formula: C20 H26 N2 O4
• Calculated formula: C20 H26 N2 O4
• SMILES: C1COCCNc2ccccc2OCCOc2c(NCCO1)cccc2
• Title of publication: Three related benzoannelated diazapolyether macrocycles: effects of macrocycle ring size and position of benzo groups on hydrogen bonding of the amine H atoms
• Authors of publication: Smith, Gary L. N.; Powell, Douglas R.; Khan, Masood A.; Taylor, Richard W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o378 - o381
• a: 11.837 ± 0.002 Å
• b: 18.116 ± 0.003 Å
• c: 9.2565 ± 0.0018 Å
• α: 90°
• β: 109.485 ± 0.005°
• γ: 90°
• Cell volume: 1871.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes