Information card for entry 2234694

Structure parameters

• Common name: Xerophenone A
• Chemical name: (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>,8<i>E</i>,10<i>R</i>)-10-hydroxy-8- [hydroxy(phenyl)methylene]-4-methyl-1,6-bis(3-methylbut-2-en-1-yl)-3-(3- methylbut-3-en-1-yl)-11-oxatricyclo[4.3.1.1^4,10^]undecane-7,9-dione
• Formula: C33 H42 O5
• Calculated formula: C33 H42 O5
• SMILES: CC(=C)CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)/C(=C(/c3ccccc3)O)C(=O)[C@@]3(C[C@@]1(C)O[C@]23O)CC=C(C)C
• Title of publication: Absolute configuration of xerophenone A
• Authors of publication: Fun, Hoong-Kun; Tantapakul, Cholpisut; Laphookhieo, Surat; Boonnak, Nawong; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1451 - o1452
• a: 6.1984 ± 0.0002 Å
• b: 17.0998 ± 0.0004 Å
• c: 13.7007 ± 0.0003 Å
• α: 90°
• β: 91.036 ± 0.001°
• γ: 90°
• Cell volume: 1451.92 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes