Information card for entry 2218702

Structure parameters

• Chemical name: dimethyl (2R,3aR,4R,6aR,7R,9S,9aS,9bS)-2-(3-furyl)-9,9a-dihydroxy- 3a,6a-dimethyldodecahydrobenzo[de]chromene-4,7-dicarboxylate
• Formula: C22 H30 O8
• Calculated formula: C22 H30 O8
• SMILES: [C@@H]1(C[C@]2([C@@H](CC[C@]3([C@@H](C[C@@H]([C@]([C@H]23)(O1)O)O)C(=O)OC)C)C(=O)OC)C)c1ccoc1
• Title of publication: Unusual hemiacetal structure derived from Salvinorin A
• Authors of publication: Carvalho, Paulo; Bikbulatov, Ruslan; Zjawiony, Jordan K.; Avery, Mitchell A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1370 - o1371
• a: 11.6801 ± 0.0005 Å
• b: 6.0522 ± 0.0003 Å
• c: 15.3739 ± 0.0006 Å
• α: 90°
• β: 107.678 ± 0.002°
• γ: 90°
• Cell volume: 1035.47 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No