Information card for entry 2020803

Structure parameters

• Chemical name: (1<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,7<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-6-Acetoxy-4,9,10-trihydroxy-2,2,5a,9-tetramethyloctahydro-2<i>H</i>-3,9a-methanobenzo[<i>b</i>]oxepin-5-yl furan-3-carboxylate
• Formula: C22 H30 O9
• Calculated formula: C22 H30 O9
• Title of publication: A dihydro-β-agarofuran sesquiterpene from <i>Maytenus boaria</i>
• Authors of publication: Paz, Cristian; von Dossow, Daniela; Tiznado, Victor; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 451 - 457
• a: 9.1605 ± 0.0003 Å
• b: 13.8069 ± 0.0005 Å
• c: 16.8625 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2132.74 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes