Information card for entry 4032107

Structure parameters

• Formula: C16 H16 O2
• Calculated formula: C16 H16 O2
• SMILES: O[C@@H]1[C@@]2(c3ccccc3)C=CC=C[C@@H]1[C@@H](O)C=C2.O[C@H]1[C@]2(c3ccccc3)C=CC=C[C@H]1[C@H](O)C=C2
• Title of publication: Cobalt-Catalyzed [6 + 2] Cycloaddition of Alkynes with 1,3,5,7-Cyclooctatetraene as a Key Element in the Direct Construction of Substituted Bicyclo[4.3.1]decanes.
• Authors of publication: D'yakonov, Vladimir A.; Kadikova, Gulnara N.; Dzhemileva, Lilya U.; Gazizullina, Guzel F.; Ramazanov, Ilfir R.; Dzhemilev, Usein M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 471 - 480
• a: 6.4258 ± 0.001 Å
• b: 9.9859 ± 0.0007 Å
• c: 10.2112 ± 0.0012 Å
• α: 90°
• β: 107.515 ± 0.015°
• γ: 90°
• Cell volume: 624.85 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No