Information card for entry 2219001

Structure parameters

• Common name: 4'-Formylbenzo-15-crown-5
• Chemical name: 17-Formyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-15,17,19-triene
• Formula: C15 H20 O6
• Calculated formula: C15 H20 O6
• SMILES: O=Cc1cc2OCCOCCOCCOCCOc2cc1
• Title of publication: 4'-Formylbenzo-15-crown-5
• Authors of publication: Fischer, Conrad; Helas, Stefanie F.; Seichter, Wilhelm; Weber, Edwin; Ibragimov, Bakhtiyar T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1556
• a: 18.0091 ± 0.0008 Å
• b: 9.6678 ± 0.0004 Å
• c: 8.1028 ± 0.0003 Å
• α: 90°
• β: 91.262 ± 0.002°
• γ: 90°
• Cell volume: 1410.42 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes