Information card for entry 1516965

Structure parameters

• Formula: C27 H21 N2
• Calculated formula: C28 H24 N2
• SMILES: N(=C(N(/C=C/c1ccccc1)c1ccc(cc1)C)\c1ccccc1)\c1ccccc1
• Title of publication: Synthesis of N-Styrenyl Amidines from α,β-Unsaturated Nitrones and Isocyanates through CO2 Elimination and Styrenyl Migration.
• Authors of publication: Mo, Dong-Liang; Pecak, Wiktoria H.; Zhao, Meng; Wink, Donald J.; Anderson, Laura L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3696
• a: 9.5166 ± 0.0009 Å
• b: 15.4363 ± 0.0015 Å
• c: 15.1805 ± 0.0015 Å
• α: 90°
• β: 96.671 ± 0.002°
• γ: 90°
• Cell volume: 2214.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No