Information card for entry 4037252

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: C(#N)[C@@]12C(=O)CCC[C@@H]1CC=C2C(=O)c1ccc(C#N)cc1.C(#N)[C@]12C(=O)CCC[C@H]1CC=C2C(=O)c1ccc(C#N)cc1
• Title of publication: Cobalt(II)-Catalyzed Aerobic Oxidation of Terminal-Capped Alkynyl α-Cyano Alkanone Systems. An Oxygen-Mediated Radical Chain Reaction.
• Authors of publication: Huang, Jing-Kai; Wong, Ying-Chieh; Kao, Tzu-Ting; Tseng, Chen-Tso; Shia, Kak-Shan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10759 - 10768
• a: 7.729 ± 0.015 Å
• b: 7.756 ± 0.014 Å
• c: 12.5 ± 0.03 Å
• α: 88.7 ± 0.07°
• β: 77.13 ± 0.08°
• γ: 87.28 ± 0.07°
• Cell volume: 730 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2611
• Residual factor for significantly intense reflections: 0.1106
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.3285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No