Information card for entry 1502954

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: O=C(n1c(cc2ccccc12)c1ccccc1)Nc1ccccc1
• Title of publication: NHC-stabilized gold(I) complexes: suitable catalysts for 6-exo-dig heterocyclization of 1-(o-ethynylaryl)ureas.
• Authors of publication: Gimeno, Ana; Medio-Simón, Mercedes; de Arellano, Carmen Ramírez; Asensio, Gregorio; Cuenca, Ana B.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1900 - 1903
• a: 10.9222 ± 0.0007 Å
• b: 14.706 ± 0.001 Å
• c: 9.8615 ± 0.0007 Å
• α: 90°
• β: 95.711 ± 0.006°
• γ: 90°
• Cell volume: 1576.11 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.091
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No