Information card for entry 2022545

Structure parameters

• Common name: 6,7,9,10,12,13,20,21-Octahydro-5,14-(ethanooxyethano)dibenzo[<i>e</i>,<i>q</i>]-[1,4,10,13,7,16]tetraoxadiazacyclooctadecine-23,27-dione
• Chemical name: 8,11,21,24,29-pentaoxa-1,18-diazatetracyclo[16.8.5.0^2,7^.0^12,17^]hentriaconta-2,4,6,12,14,16-hexaene-27,31-dione
• Formula: C24 H28 N2 O7
• Calculated formula: C24 H28 N2 O7
• SMILES: O1c2c(N3CCOCCOCCN(c4c(OCC1)cccc4)C(=O)COCC3=O)cccc2
• Title of publication: Synthesis and structures of three benzoannelated macrobicyclic diamides
• Authors of publication: Smith, Gary L. N.; Taylor, Richard W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 7.6238 ± 0.0007 Å
• b: 23.318 ± 0.002 Å
• c: 12.655 ± 0.0012 Å
• α: 90°
• β: 100.677 ± 0.0014°
• γ: 90°
• Cell volume: 2210.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes