Information card for entry 2013322

Structure parameters

• Common name: 2,4-Dihydroxy-1,3-bis(methoxycarbonylethoxy)calix[4]arene
• Chemical name: diethyl 2,4-dihydroxycalix[4]arene-1,3-diyldi(oxyacetate)
• Formula: C36 H36 O8
• Calculated formula: C36 H36 O8
• SMILES: O(c1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1O)C2)CC(=O)OCC
• Title of publication: Cone and 1,3-alternate conformers of 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix[4]arene and 1,2,3,4-tetrakis(ethoxycarbonylmethoxy)calix[4]arene
• Authors of publication: Genorio, Boštjan; Kobe, Jože; Giester, Gerald; Leban, Ivan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o221 - o224
• a: 10.1364 ± 0.0005 Å
• b: 10.9403 ± 0.0005 Å
• c: 27.7309 ± 0.001 Å
• α: 90°
• β: 97.917 ± 0.003°
• γ: 90°
• Cell volume: 3045.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No