Information card for entry 1544553

Structure parameters

• Formula: C46 H32 O5
• Calculated formula: C46 H32 O5
• SMILES: OC1(c2c(O)c(c3c(c2)cccc3)c2c(O)c(cc3ccccc23)C2(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.O
• Title of publication: A mechanistic study of the Lewis acid–Brønsted base–Brønsted acid catalysed asymmetric Michael addition of diethyl malonate to cyclohexenone
• Authors of publication: Samoilichenko, Yuri; Kondratenko, Veronica; Ezernitskaya, Mariam; Lyssenko, Konstantin; Peregudov, Alexander; Khrustalev, Victor; Maleev, Victor; Moskalenko, Margarita; North, Michael; Tsaloev, Alan; Gugkaeva, Zalina T.; Belokon, Yuri
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 90
• a: 9.6965 ± 0.0004 Å
• b: 17.3653 ± 0.0007 Å
• c: 19.2464 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3240.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No