Information card for entry 1514024

Structure parameters

• Formula: C44 H37 Cl3 N2 O7
• Calculated formula: C44 H37 Cl3 N2 O7
• SMILES: Oc1c2cccc1Cc1cc3cc(Cc4cccc(Cc5cc(cc(C2)c5O)C[C@H]2ON=C(c5cccc(C6=NO[C@@H](C3)C6)c5)C2)c4O)c1O.OC.C(Cl)(Cl)Cl
• Title of publication: Capping the upper and lower rims of calix[4]arenes by aryl dinitrile oxide reactions
• Authors of publication: Ya-Jiun Shiao; Pei-Chen Chiang; Annamalai Senthilvelan; Ming-Tsung Tsai; Gene-Hsiang Lee; Wen-Sheng Chung
• Journal of publication: Tetrahedron Letters
• Year of publication: 2006
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 8383 - 8386
• a: 11.9873 ± 0.0004 Å
• b: 35.0966 ± 0.0016 Å
• c: 8.9562 ± 0.0005 Å
• α: 90°
• β: 97.735 ± 0.002°
• γ: 90°
• Cell volume: 3733.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No