Information card for entry 2103676

Structure parameters

• Common name: Complex of (S)1,7-Dioxaspiro[5.5]undecane/ Heptakis (2,3,6-tri-Omethyl)-beta-cyclodextrin
• Formula: C72 H129.14 O37.57
• Calculated formula: C72 H137.39 O37.57
• Title of publication: Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin
• Authors of publication: Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 399 - 409
• a: 10.936 ± 0.007 Å
• b: 25.53 ± 0.02 Å
• c: 29.64 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8275 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.65 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No