Information card for entry 4117806

Structure parameters

• Common name: DACDMADKinetic
• Formula: C30 H34 N2 O6
• Calculated formula: C30 H34 N2 O6
• SMILES: O=C1N(C2=C(C(=O)OC)C3(C(=O)OC)C(=CC(=CC(=C3N2C(=O)C1(C)C)C)C)C)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: 9.2245 ± 0.0014 Å
• b: 11.6531 ± 0.0018 Å
• c: 14.266 ± 0.002 Å
• α: 97.528 ± 0.004°
• β: 104.301 ± 0.004°
• γ: 108.506 ± 0.003°
• Cell volume: 1372.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1672
• 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