Information card for entry 4085633

Structure parameters

• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: O=CNN1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1
• Title of publication: Chiral, Sterically Demanding N-Heterocyclic Carbenes Fused into a Heterobiaryl Skeleton: Design, Synthesis, and Structural Analysis
• Authors of publication: Espina, Manuela; Rivilla, Ivan; Conde, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Pages of publication: 150320082744001
• a: 9.011 ± 0.002 Å
• b: 8.415 ± 0.002 Å
• c: 9.891 ± 0.003 Å
• α: 90°
• β: 113.5 ± 0.006°
• γ: 90°
• Cell volume: 687.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No