Information card for entry 1506014

Structure parameters

• Common name: compound 11e
• Chemical name: 5,17,25,27-tetraaza-11,23-dimethyl-2,8,14,20-tetraoxacalix[4]arene
• Formula: C22 H16 N4 O4
• Calculated formula: C22 H16 N4 O4
• SMILES: c12cncc(n1)Oc1cc(cc(c1)Oc1cncc(n1)Oc1cc(cc(c1)O2)C)C
• Title of publication: Synthesis of oxacalixarenes incorporating nitrogen heterocycles: evidence for thermodynamic control.
• Authors of publication: Katz, Jeffrey L.; Geller, Bram J.; Conry, Rebecca R.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2755 - 2758
• a: 15.6963 ± 0.001 Å
• b: 10.9386 ± 0.0007 Å
• c: 22.5637 ± 0.0014 Å
• α: 90°
• β: 90.842 ± 0.001°
• γ: 90°
• Cell volume: 3873.7 ± 0.4 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No