Information card for entry 1507385

Structure parameters

• Formula: C11 H8 N2
• Calculated formula: C11 H8 N2
• SMILES: c1ccccc1C(=C(C#N)C#N)C
• Title of publication: Synthesis of highly enantioenriched all-carbon quaternary centers: conjugate additions of chiral organolithium nucleophiles to alpha,alpha-dinitrile beta,beta-disubstituted olefins.
• Authors of publication: Jang, Doo Ok; Kim, Dwight D.; Pyun, Do Kyu; Beak, Peter
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 4155 - 4157
• a: 7.206 ± 0.002 Å
• b: 7.726 ± 0.002 Å
• c: 16.364 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 911 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No