Information card for entry 4031720

Structure parameters

• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: COC1(C(=O)[C@@H]2C=C[C@]1([C@@H]1[C@H]2C(=O)C(C1=O)(C)C)OC)OC.COC1(C(=O)[C@H]2C=C[C@@]1([C@H]1[C@@H]2C(=O)C(C1=O)(C)C)OC)OC
• Title of publication: Photoinduced Decarbonylative Rearrangement of Bicyclo[2.2.2]Octenones: Synthesis of the Marasmane Skeleton.
• Authors of publication: Wang, Chun-Chieh; Ku, Yi-Chen; Chuang, Gary Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10979 - 10991
• a: 11.5436 ± 0.0004 Å
• b: 9.1664 ± 0.0003 Å
• c: 14.9308 ± 0.0005 Å
• α: 90°
• β: 94.259 ± 0.002°
• γ: 90°
• Cell volume: 1575.51 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No