Information card for entry 2021172

Structure parameters

• Common name: 3β,20-Epoxy-3α,16-dihydroxy-15-oxo-7-pimaren-19,6β-olide
• Chemical name: 13-Hydroxy-5-(2-hydroxyacetyl)-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.1^{1,9}.0^{2,7}.0^{12,18}^]octadec-7-en-11-one
• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: O1[C@]2(O)[C@]3([C@H]4[C@]([C@@H]5CC[C@@](C(=O)CO)(CC5=C[C@H]4OC3=O)C)(C1)CC2)C
• Title of publication: Semisynthesis and absolute configuration of a novel rearranged 19,20-δ-lactone (9βH)-pimarane diterpene
• Authors of publication: Brito, Maria V.; Marques, Ricardo A.; Mattos, Marcos C.; Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Oliveira, Maria C. F.; Martins, Felipe T.
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 6.6712 ± 0.0003 Å
• b: 11.9999 ± 0.0005 Å
• c: 22.2073 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1777.78 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes