Information card for entry 4131288

Structure parameters

• Formula: C33 H28 O
• Calculated formula: C33 H28 O
• SMILES: C1(=C[C@]2([C@@H](c3c1cccc3)[C@@H]2C1[C@@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1)OC.C1(=C[C@@]2([C@H](c3c1cccc3)[C@H]2C1[C@H]([C@H]1c1ccccc1)c1ccccc1)c1ccccc1)OC
• Title of publication: Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture.
• Authors of publication: de Orbe, M. Elena; Amenós, Laura; Kirillova, Mariia S.; Wang, Yahui; López-Carrillo, Verónica; Maseras, Feliu; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 30
• Pages of publication: 10302 - 10311
• a: 15.0649 ± 0.0008 Å
• b: 9.9259 ± 0.0006 Å
• c: 16.1346 ± 0.0008 Å
• α: 90°
• β: 94.4899 ± 0.0018°
• γ: 90°
• Cell volume: 2405.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No