Information card for entry 1512291

Structure parameters

• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: O=C1[C@@H]2[C@@](CC(=O)C(=C2)C)(CC1)C.O=C1[C@H]2[C@](CC(=O)C(=C2)C)(CC1)C
• Title of publication: Total synthesis of cyanthiwigins a, C, g, and h.
• Authors of publication: Wang, Cheng; Wang, Dan; Gao, Shuanhu
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4402 - 4405
• a: 22.527 ± 0.003 Å
• b: 7.0801 ± 0.001 Å
• c: 13.7523 ± 0.0018 Å
• α: 90°
• β: 115.348 ± 0.004°
• γ: 90°
• Cell volume: 1982.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No