Information card for entry 4121232

Structure parameters

• Formula: C13 H20 O2
• Calculated formula: C13 H20 O2
• SMILES: O[C@H]1[C@@]2(C[C@@]3(C)CO[C@@]2([C@H]3C=C1C)C)C.O[C@@H]1[C@]2(C[C@]3(C)CO[C@]2([C@@H]3C=C1C)C)C
• Title of publication: Tandem Dienone Photorearrangement-Cycloaddition for the Rapid Generation of Molecular Complexity
• Authors of publication: Pieter H. Bos; Mitchell T. Antalek; John A. Porco; Corey R. J. Stephenson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17978 - 17982
• a: 7.6978 ± 0.0004 Å
• b: 15.238 ± 0.0009 Å
• c: 10.3159 ± 0.0006 Å
• α: 90°
• β: 96.133 ± 0.003°
• γ: 90°
• Cell volume: 1203.12 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No