Information card for entry 1553541

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O(C(=O)C1(C(=O)OC)C=C(c2c(c(C)cc(c2C)C)C1)C)C
• Title of publication: Catalytic applications of [IPr·GaX2][SbF6] and related species
• Authors of publication: Michelet, Bastien; Tang, Shun; Thiery, Guillaume; Monot, Julien; Li, Huijing; Guillot, Régis; Bour, Christophe; Gandon, Vincent
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1603
• a: 7.6825 ± 0.0003 Å
• b: 17.5861 ± 0.0008 Å
• c: 22.9639 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3102.5 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No