Information card for entry 1514022

Structure parameters

• Formula: C40.5 H40 N2 O7.5
• Calculated formula: C40.5 H39.5 N2 O7.5
• SMILES: O1N=C2CC1Cc1cc3c(O)c(c1)Cc1cccc(c1O)Cc1cc(cc(c1O)Cc1cccc(c1O)C3)C(=NO)c1ccc2cc1.OC.OC
• 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: 35.5191 ± 0.0003 Å
• b: 9.625 ± 0.0001 Å
• c: 19.8381 ± 0.0002 Å
• α: 90°
• β: 91.2989 ± 0.0004°
• γ: 90°
• Cell volume: 6780.34 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No