Information card for entry 1545738

Structure parameters

• Formula: C21 H22 O7
• Calculated formula: C21 H22 O7
• SMILES: O(C(=O)C=C(C)C)[C@H]1c2c3oc(=O)ccc3ccc2OC([C@H]1OC(=O)C)(C)C
• Title of publication: Determination of the Absolute Configuration of Khellactone Esters from Peucedanum japonicum Roots.
• Authors of publication: Hong, Min Jee; Kim, Jinwoong
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 1354 - 1360
• a: 9.68785 ± 0.00012 Å
• b: 6.62844 ± 0.00009 Å
• c: 15.2024 ± 0.0002 Å
• α: 90°
• β: 103.889 ± 0.0013°
• γ: 90°
• Cell volume: 947.69 ± 0.02 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No