Information card for entry 1501812

Structure parameters

• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C(=O)[C@H]([C@@]12CC[C@@]2(O1)C=COC2)C)C
• Title of publication: Labdane diterpenoids from Leonurus sibiricus.
• Authors of publication: Wu, Hankui; Fronczek, Frank R.; Ferreira, Daneel; Burandt, Jr, Charles L; Zjawiony, Jordan K.
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 831 - 836
• a: 12.1972 ± 0.001 Å
• b: 8.9304 ± 0.0005 Å
• c: 18.0154 ± 0.0014 Å
• α: 90°
• β: 90.176 ± 0.005°
• γ: 90°
• Cell volume: 1962.3 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0282
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0747
• 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: Yes
• Has Fobs: No