Information card for entry 4119748

Structure parameters

• Formula: C19 H18 O
• Calculated formula: C19 H18 O
• SMILES: O=C1[C@H]2[C@@]3(C(=C1)C[C@@H](C=C)c1c3cccc1)C=CCC2.O=C1[C@@H]2[C@]3(C(=C1)C[C@H](C=C)c1c3cccc1)C=CCC2
• Title of publication: Studies on the Himbert Intramolecular Arene/Allene Diels-Alder Cycloaddition. Mechanistic Studies and Expansion of Scope to All-Carbon Tethers
• Authors of publication: Yvonne Schmidt; Jonathan K. Lam; Hung V. Pham; K. N. Houk; Christopher D. Vanderwal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7339 - 7348
• a: 12.5373 ± 0.0007 Å
• b: 13.0195 ± 0.0007 Å
• c: 16.9104 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.3 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No