Information card for entry 4032242

Structure parameters

• Formula: C13 H15 O2
• Calculated formula: C13 H15 O2
• SMILES: O[C@H]1[C@]23[C@@H](OCCC2)C=C[C@@H]1C=CC=C3.O[C@@H]1[C@@]23[C@H](OCCC2)C=C[C@H]1C=CC=C3
• 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: 11.9329 ± 0.0019 Å
• b: 6.4776 ± 0.0008 Å
• c: 14.471 ± 0.004 Å
• α: 90°
• β: 107.99 ± 0.02°
• γ: 90°
• Cell volume: 1063.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1183
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No