Information card for entry 1502483

Structure parameters

• Formula: C18 H20
• Calculated formula: C18 H20
• SMILES: Cc1c(C)c(c2ccccc2)cc2c1CCCC2
• Title of publication: Gold(I)-catalyzed tandem cyclization-selective migration reaction of 1,3-dien-5-ynes: regioselective synthesis of highly substituted benzenes.
• Authors of publication: García-García, Patricia; Martínez, Alberto; Sanjuán, Ana M; Fernández-Rodríguez, Manuel A; Sanz, Roberto
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4970 - 4973
• a: 7.8299 ± 0.0014 Å
• b: 8.1023 ± 0.0014 Å
• c: 21.225 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No