Information card for entry 1511894

Structure parameters

• Formula: C20 H20 O
• Calculated formula: C20 H20 O
• SMILES: c12ccccc1CC1C(C=C1c1ccccc1CO2)(C)C
• Title of publication: Gold(I)-Catalyzed Macrocyclization of 1,n-Enynes
• Authors of publication: Obradors, Carla; Leboeuf, David; Aydin, Juhanes; Echavarren, Antonio M.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1576
• a: 11.8987 ± 0.0003 Å
• b: 6.0503 ± 0.0002 Å
• c: 21.0067 ± 0.0005 Å
• α: 90°
• β: 104.945 ± 0.001°
• γ: 90°
• Cell volume: 1461.13 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No