Information card for entry 2008121

Structure parameters

• Common name: isoavarol diacetate
• Chemical name: 2-(perhydro-1,2,4a-trimethyl-5-methylene-1-naphthylmethyl)-p-phenylene diacetate
• Formula: C25 H34 O4
• Calculated formula: C25 H34 O4
• SMILES: C1CCC(=C)[C@]2(CC[C@@H]([C@@]([C@H]12)(C)Cc1c(OC(=O)C)ccc(OC(=O)C)c1)C)C
• Title of publication: Isoavarol diacetate
• Authors of publication: Ilyin, Sergey G.; Shubina, Larisa K.; Stonik, Valentine A.; Antipin, Michael Yu.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 266 - 268
• a: 6.462 ± 0.001 Å
• b: 33.014 ± 0.007 Å
• c: 10.457 ± 0.002 Å
• α: 90°
• β: 93.3 ± 0.03°
• γ: 90°
• Cell volume: 2227.2 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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 all reflections: 0.084
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections: 3.555
• Goodness-of-fit parameter for all reflections included in the refinement: 3.385
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No