Information card for entry 1507056

Structure parameters

• Common name: calixarene
• Formula: C53 H66 Cl3 N3 O6
• Calculated formula: C53 H66 Cl3 N3 O6
• SMILES: C1c2cc(cc(c2OC)Cc2cc(cc(c2O)Cc2cc(cc(Cc3cc(cc1c3OC(=O)NC(=O)C(Cl)(Cl)Cl)C(C)(C)C)c2OC)C(C)(C)C)C(C)(C)C)C(C)(C)C.C(#N)C.C(#N)C
• Title of publication: Selective mono-O-acylation of C2V-symmetrical calix[4]arenediols with acylisocyanates.
• Authors of publication: Yakovenko, Anton V.; Boyko, Vyacheslav I.; Kushnir, Oleg V.; Tsymbal, Ivan F.; Lipkowski, Janusz; Shivanyuk, Alexander; Kalchenko, Vitaly I.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2769 - 2772
• a: 12.75 ± 0.003 Å
• b: 12.54 ± 0.002 Å
• c: 33.75 ± 0.007 Å
• α: 90°
• β: 99.36 ± 0.03°
• γ: 90°
• Cell volume: 5324.3 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1338
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No