Information card for entry 2216797

Structure parameters

• Common name: Guidongnin A
• Chemical name: (3aR,4R,4'aS,5'R,7'S,7aR,9'R,9'aS)-5',9'-dihydroxy-7a-methyl-8'- methyleneperhydrospiro[isobenzofuran-4(1H),4'(3'H)- [1H-7,9a]methanocyclohepta[c]pyran]-1',3(3aH)-dione
• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: O1C[C@@]2(CCC[C@]3(COC(=O)[C@]45[C@H](O)C(=C)[C@H](C[C@@H](O)[C@@H]34)C5)[C@@H]2C1=O)C
• Title of publication: Guidongnin A, a natural diterpenoid
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4890 - o4890
• a: 12.2614 ± 0.0015 Å
• b: 15.6668 ± 0.0018 Å
• c: 18.697 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3591.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1301
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes