Information card for entry 4117808

Structure parameters

• Common name: DACMeOBenzonitrile
• Formula: C32 H35 N3 O3
• Calculated formula: C32 H35 N3 O3
• SMILES: O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)N=C2c1ccc(OC)cc1)c1c(cc(cc1C)C)C
• Title of publication: Alkyne and Reversible Nitrile Activation: N,N'-Diamidocarbene-Facilitated Synthesis of Cyclopropenes, Cyclopropenones, and Azirines
• Authors of publication: Jonathan P. Moerdyk; Christopher W. Bielawski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6116 - 6119
• a: 8.7238 ± 0.0003 Å
• b: 17.0451 ± 0.0007 Å
• c: 18.8797 ± 0.0007 Å
• α: 90°
• β: 95.197 ± 0.001°
• γ: 90°
• Cell volume: 2795.83 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No