Information card for entry 7156051

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O[C@H]1C2=CC(=O)C(=C[C@@]2([C@H](CC1)C)C)C(=O)C.O.O[C@@H]1C2=CC(=O)C(=C[C@]2([C@@H](CC1)C)C)C(=O)C.O
• Title of publication: Total synthesis of five natural eremophilane-type sesquiterpenoids.
• Authors of publication: Meng, Zhe; Liu, Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 957 - 962
• a: 15.0329 ± 0.0006 Å
• b: 7.9949 ± 0.0003 Å
• c: 11.4441 ± 0.0006 Å
• α: 90°
• β: 97.344 ± 0.004°
• γ: 90°
• Cell volume: 1364.14 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No