Information card for entry 1501813

Structure parameters

• Formula: C22 H34 O7
• Calculated formula: C22 H34 O7
• SMILES: O=C1[C@H]2C([C@H](OC(=O)C)CC[C@@]2([C@]2(O[C@@]3(CC2)C[C@H](OC3)O)[C@@H]([C@H]1O)C)C)(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: 11.373 ± 0.003 Å
• b: 11.703 ± 0.002 Å
• c: 15.508 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2064.1 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.075
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.131
• 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