Information card for entry 7106777

Structure parameters

• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: O([C@@H]1OCC=C(c2cccc3c2cccc3)[C@H]1C(=O)OC)C.O([C@H]1OCC=C(c2cccc3c2cccc3)[C@@H]1C(=O)OC)C
• Title of publication: TFP as a ligand in Au(I)-catalyzed dihydropyran synthesis. Unprecedented rearrangement of dihydropyrans into cyclopentenones
• Authors of publication: Eliska Matousova; Ales Ruzicka; Jiri Kunes; Jarmila Kralova; Milan Pour
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9390
• a: 12.923 ± 0.0007 Å
• b: 7.439 ± 0.0012 Å
• c: 30.766 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2957.7 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No