Information card for entry 2021173

Structure parameters

• Common name: 3β,6β,16-Trihydroxy-7-pimaren-19,20β-olide monohydrate
• Chemical name: 5-(1,2-Dihydroxyethyl]-9,17-dihydroxy-5,11-dimethyl-13-\ oxatetracyclo[9.3.3.0^1,10^.0^2,7^]heptadec-7-en-12-one monohydrate
• Formula: C20 H32 O7
• Calculated formula: C20 H32 O7
• SMILES: OC[C@H](O)[C@]1(CC2=C[C@@H](O)[C@H]3[C@]4(C(=O)OC[C@]3([C@@H]2CC1)CC[C@@H]4O)C)C.O
• 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: 11.7555 ± 0.0014 Å
• b: 20.224 ± 0.002 Å
• c: 8.0385 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes