Information card for entry 2240564

Structure parameters

• Chemical name: (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>RS</i>,14<i>SR</i>)-13-Hydroxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadec-15-en-10-yl benzoate pentane 0.25-solvate
• Formula: C30.25 H41 O8
• Calculated formula: C30.25 H41 O8
• Title of publication: Crystal structures of (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>RS</i>,14<i>SR</i>)-13-hydroxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadec-15-en-10-yl benzoate, its 13-epimer and 13-one derivative
• Authors of publication: Oishi, Takeshi; Fukaya, Keisuke; Yamaguchi, Yu; Sugai, Tomoya; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 466 - 472
• a: 11.3343 ± 0.0005 Å
• b: 15.4666 ± 0.0007 Å
• c: 16.487 ± 0.0008 Å
• α: 85.1124 ± 0.0014°
• β: 78.3773 ± 0.0014°
• γ: 78.5231 ± 0.0015°
• Cell volume: 2771.3 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes