Information card for entry 4110081

Structure parameters

• Formula: C19 H21 N3 O2
• Calculated formula: C19 H21 N3 O2
• SMILES: c12ccc(cc1)CCC(C=CC(=C\C#N)/CC2)=NOC(=O)N(C)C
• Title of publication: Effective Modulation of the Donor Properties of N-Heterocyclic Carbene Ligands by "Through-Space" Communication within a Planar Chiral Scaffold
• Authors of publication: Alois Fürstner; Manuel Alcarazo; Helga Krause; Christian W. Lehmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12676 - 12677
• a: 8.1878 ± 0.0002 Å
• b: 14.1611 ± 0.0004 Å
• c: 14.4546 ± 0.0004 Å
• α: 90°
• β: 92.692 ± 0.001°
• γ: 90°
• Cell volume: 1674.14 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No