Information card for entry 7213269

Structure parameters

• Formula: C23 H19 N2 O3.5
• Calculated formula: C23 H19 N2 O3.5
• SMILES: n12Cc3cccc(c3)C(=O)c3ccc(OC)c(c3)Cn(c1=O)c1c2cccc1.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: 25.868 ± 0.002 Å
• b: 7.826 ± 0.001 Å
• c: 18.105 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3665.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.2025
• Weighted residual factors for significantly intense reflections: 0.1327
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No