Information card for entry 4022797

Structure parameters

• Chemical name: 1-(2-ethynyl-1-phenylcyclopropyl)benzene
• Formula: C17 H14
• Calculated formula: C17 H14
• SMILES: C1(C(c2ccccc2)(C1)c1ccccc1)C#C
• Title of publication: Thermal C^2^-C^6^ Cyclization of Enyne-Allenes. Experimental Evidence for a Stepwise Mechanism and for an Unusual Thermal Silyl Shift
• Authors of publication: Michael Schmittel; Atul A. Mahajan; Götz Bucher; Jan W. Bats
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2166 - 2173
• a: 16.262 ± 0.002 Å
• b: 10.0367 ± 0.0014 Å
• c: 7.5255 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228.3 ± 0.3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No