Information card for entry 7122904

Structure parameters

• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• Title of publication: Lewis Acid-Catalyzed Annulative Partial Dimerization of 3-Aryloxyacrylates to 4-Arylchroman-2-ones: Synthesis of Analogues of Tolterodine, RORγ Inhibitor and a GPR40 Agonist
• Authors of publication: Fernandes, Rodney Agustinho; Kunkalkar, Rupesh A.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.2851 ± 0.0006 Å
• b: 11.5101 ± 0.001 Å
• c: 23.475 ± 0.002 Å
• α: 90°
• β: 93.36 ± 0.009°
• γ: 90°
• Cell volume: 1425.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No