Information card for entry 7217829

Structure parameters

• Formula: C22 H20 O6
• Calculated formula: C22 H20 O6
• Title of publication: Asymmetric Michael/hemiketalization of 5-hydroxy-2-methyl-4H-pyran-4-one to β,γ-unsaturated α-ketoesters catalyzed by a bifunctional rosin-indane amine thiourea catalyst
• Authors of publication: Basireddy, Venkata Subba Reddy; Swain, Manisha; Reddy, S. Madhusudana; Yadav, Jhillu S.; Balasubramanian, Sridhar
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 6.2121 ± 0.0016 Å
• b: 9.387 ± 0.003 Å
• c: 32.186 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.9 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No