Information card for entry 2200759

Structure parameters

• Formula: C21 H25 N O4
• Calculated formula: C21 H25 N O4
• SMILES: C1COCCOCCCCN(c2ccccc2O1)C(=O)c1ccccc1
• Title of publication: 12-Benzoyl-2,3,5,6,9,10,11,12-octahydro-8<i>H</i>-1,4,7,12-benzotrioxaazacyclotetradecine
• Authors of publication: Fallon, Gary D.; Ventrice, Tina; Jackson, W. Roy; Campi, Eva M.; Patti, Antonio F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: o983 - o984
• a: 16.825 ± 0.001 Å
• b: 13.55 ± 0.001 Å
• c: 8.173 ± 0.001 Å
• α: 90°
• β: 95.02 ± 0.01°
• γ: 90°
• Cell volume: 1856.1 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes