Information card for entry 1516122

Structure parameters

• Common name: compound 4b
• Formula: C58 H36 O4
• Calculated formula: C58 H36 O4
• SMILES: Cc1cc2cc(c1)Oc1cc(Oc3cc(Oc4cc(O2)c(C#Cc2ccccc2)cc4C#Cc2ccccc2)cc(c3)C)c(cc1C#Cc1ccccc1)C#Cc1ccccc1
• Title of publication: Single Step Synthesis of Acetylene-Substituted Oxacalix[4]arenes.
• Authors of publication: Wackerly, Jay Wm; Zhang, Mengfei; Nodder, Stephen T.; Carlin, Stephen M.; Katz, Jeffrey L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2920 - 2922
• a: 12.469 ± 0.004 Å
• b: 14.085 ± 0.004 Å
• c: 14.436 ± 0.004 Å
• α: 114.938 ± 0.004°
• β: 101.497 ± 0.005°
• γ: 98.755 ± 0.005°
• Cell volume: 2171.7 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No