Information card for entry 7213270

Structure parameters

• Formula: C20 H16 N2 O4
• Calculated formula: C20 H16 N2 O4
• SMILES: n12Cc3cccc(c3)C(=O)c3ccc(OC)c(c3)Cn(c1=O)ccc2=O
• Title of publication: Heterocalixarenes. Part 4. Synthesis of oxocalix[1]heterocycle[2]arenes: a unique H-bonding network in calix[1]benzimidazol-2-one[2]arene· 1/2 H2O †
• Authors of publication: Kumar, Subodh; Hundal, Geeta; Paul, Dharam; Hundal, Maninder Singh; Singh, Harjit
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2295
• a: 12.259 ± 0.002 Å
• b: 8.865 ± 0.001 Å
• c: 15.943 ± 0.002 Å
• α: 90°
• β: 110.46 ± 0.01°
• γ: 90°
• Cell volume: 1623.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1308
• Weighted residual factors for significantly intense reflections: 0.1137
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No