Information card for entry 2005076

Structure parameters

• Chemical name: 2,3-benzo-1,4-diaza-7,10,13-trioxapentadec-2-ene
• Formula: C14 H22 N2 O3
• Calculated formula: C14 H22 N2 O3
• SMILES: N1CCOCCOCCOCCNc2ccccc12
• Title of publication: A Diaza Analogue of Benzo-15-crown-5
• Authors of publication: Clegg, W.; Cooper, P. J.; Lockhart, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1795 - 1797
• a: 8.569 ± 0.003 Å
• b: 17.316 ± 0.006 Å
• c: 9.968 ± 0.004 Å
• α: 90°
• β: 109.02 ± 0.02°
• γ: 90°
• Cell volume: 1398.3 ± 0.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.149
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.135
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No