Information card for entry 7156050

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O=C1C=C2[C@H](O)CC[C@@H]([C@]2(C=C1O)C)C.O=C1C=C2[C@@H](O)CC[C@H]([C@@]2(C=C1O)C)C
• 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: 7.3633 ± 0.0006 Å
• b: 8.6583 ± 0.0008 Å
• c: 9.2145 ± 0.0009 Å
• α: 95.128 ± 0.008°
• β: 98.931 ± 0.008°
• γ: 111.272 ± 0.008°
• Cell volume: 533.98 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No