Information card for entry 4115566

Structure parameters

• Formula: C26 H26 O3
• Calculated formula: C26 H26 O3
• SMILES: O=C1C(=C([C@@H]2[C@H]1[C@H]1CC[C@@H]2C1)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C.O=C1C(=C([C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Regiochemistry in the Pauson-Khand Reaction: Has a Trans Effect Been Overlooked?
• Authors of publication: Frédéric Robert; Anne Milet; Yves Gimbert; Denés Konya; Andrew E. Greene
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 5396 - 5400
• a: 5.827 ± 0.005 Å
• b: 9.154 ± 0.006 Å
• c: 19.59 ± 0.01 Å
• α: 90.76 ± 0.03°
• β: 92.54 ± 0.03°
• γ: 81.82 ± 0.03°
• Cell volume: 1033.3 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections: 1.987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.987
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No