Information card for entry 7156049

Structure parameters

• Formula: C12 H16 O2
• Calculated formula: C12 H16 O2
• SMILES: O=C1C(=C[C@@]2([C@H](CCCC2=C1)C)C)O.O=C1C(=C[C@]2([C@@H](CCCC2=C1)C)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: 15.4159 ± 0.0007 Å
• b: 16.6808 ± 0.0009 Å
• c: 17.397 ± 0.0006 Å
• α: 90°
• β: 106.212 ± 0.004°
• γ: 90°
• Cell volume: 4295.7 ± 0.3 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: 0.0909
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No