Information card for entry 4117805

Structure parameters

• Common name: DACCyclohexylacetylene
• Formula: C38 H46 N2 O2
• Calculated formula: C38 H46 N2 O2
• SMILES: O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)C=C2C1CCCCC1)c1c(cc(cc1C)C)C.c1ccccc1
• 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: 12.0444 ± 0.0009 Å
• b: 23.2835 ± 0.0017 Å
• c: 11.9648 ± 0.0009 Å
• α: 90°
• β: 103.659 ± 0.002°
• γ: 90°
• Cell volume: 3260.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0989
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1775
• 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