Information card for entry 2016048

Structure parameters

• Chemical name: 6,7,9,10,17,18-hexahydro-5H,11H-8,16,19-trioxa-5,11- diazadibenzo[a,g]cyclopentadecene
• Formula: C18 H22 N2 O3
• Calculated formula: C18 H22 N2 O3
• SMILES: c1cccc2NCCOCCNc3ccccc3OCCOc12
• 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: 7.8995 ± 0.0008 Å
• b: 9.5228 ± 0.001 Å
• c: 21.093 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1586.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes