Information card for entry 4131287

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: 22.2327 ± 0.0012 Å
• b: 5.5071 ± 0.0004 Å
• c: 38.99 ± 0.002 Å
• α: 90°
• β: 91.34 ± 0.002°
• γ: 90°
• Cell volume: 4772.5 ± 0.5 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: 0.1011
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No