Information card for entry 2006020

Structure parameters

• Formula: C37 H42 O6
• Calculated formula: C37 H42 O6
• SMILES: OC([C@H]1OC2(O[C@@H]1C(c1ccccc1)(c1ccccc1)O)CCCC2)(c1ccccc1)c1ccccc1.OCC[C@@H](O)C
• Title of publication: Inclusion Complex of (<i>S</i>)-1,3-Butanediol with (<i>S</i>,<i>S</i>)-(+)-<i>trans</i>-2,3-Bis(hydroxydiphenylmethyl)-1,4-dioxaspiro[4.4]nonane
• Authors of publication: Nishikawa, K.; Matsumoto, A.; Tsukada, H.; Shiro, M.; Toda, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 351 - 353
• a: 9.447 ± 0.001 Å
• b: 10.037 ± 0.002 Å
• c: 17.04 ± 0.002 Å
• α: 90°
• β: 100.21 ± 0.01°
• γ: 90°
• Cell volume: 1590.1 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0553
• Goodness-of-fit parameter for significantly intense reflections: 1.26
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No