Information card for entry 2215962

Structure parameters

• Chemical name: (2R,4S,7R,9S)-5,6-Diisopropyl-1,10-dimethoxy-3,8-dimethyldeca- 3,4,6,7-tetraene-2,9-diol
• Formula: C20 H34 O4
• Calculated formula: C20 H34 O4
• SMILES: COC[C@H](C(=C=C(C(=C=C([C@H](COC)O)C)C(C)C)C(C)C)C)O
• Title of publication: (2<i>R</i>,4<i>S</i>,7<i>R</i>,9<i>S</i>)-5,6-Diisopropyl-1,10-dimethoxy-3,8-dimethyldeca-3,4,6,7-tetraene-2,9-diol
• Authors of publication: Poonoth, Manojkumar; Schürmann, Markus; Preut, Hans; Krause, Norbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4402 - o4402
• a: 7.1583 ± 0.0011 Å
• b: 7.1326 ± 0.0008 Å
• c: 19.575 ± 0.002 Å
• α: 90°
• β: 97.956 ± 0.007°
• γ: 90°
• Cell volume: 989.8 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes