Information card for entry 4101743

Structure parameters

• Formula: C25 H26 O4
• Calculated formula: C25 H26 O4
• SMILES: C1(C[C@@H]2C(c3cccc(c3C=C2C1)c1ccccc1)(C)C)(C(=O)OC)C(=O)OC
• Title of publication: Gold(I)-Catalyzed Intramolecular [4+2] Cycloadditions of Arylalkynes or 1,3-Enynes with Alkenes: Scope and Mechanism
• Authors of publication: Nieto-Oberhuber, Cristina; Pérez-Galán, Patricia; Herrero-Gómez, Elena; Lauterbach, Thorsten; Rodríguez, Cristina; López, Salomé; Bour, Christophe; Rosellón, Antonio; Cárdenas, Diego J.; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 269 - 279
• a: 12.9697 ± 0.0014 Å
• b: 6.1221 ± 0.0007 Å
• c: 14.1396 ± 0.0015 Å
• α: 90°
• β: 112.992 ± 0.003°
• γ: 90°
• Cell volume: 1033.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No