Information card for entry 2202173

Structure parameters

• Formula: C81 H87 N O10
• Calculated formula: C81 H87 N O10
• SMILES: O=C1CCCC(=C1)C(=O)N(CC=C)CCC.OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1.OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1
• Title of publication: (<i>R,R</i>)-({-})-<i>trans</i>-1,4-Dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol) <i>N</i>-allyl-<i>N</i>-propyl-3-oxo-1-cyclohexenecarboxamide (2/1 inclusion compound)
• Authors of publication: Ohba, Shigeru; Miyamoto, Hisakazu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o646 - o648
• a: 10.4041 ± 0.0016 Å
• b: 34.308 ± 0.004 Å
• c: 9.5158 ± 0.0012 Å
• α: 90°
• β: 93.338 ± 0.011°
• γ: 90°
• Cell volume: 3390.8 ± 0.8 ų
• Cell temperature: 248 K
• Number of distinct elements: 4
• 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: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes