Information card for entry 1503037

Structure parameters

• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: O1C(=O)[C@H]([C@H](c2c(OC)cc(OC)cc12)c1cc(OC)ccc1)CC=C.O1C(=O)[C@@H]([C@@H](c2c(OC)cc(OC)cc12)c1cc(OC)ccc1)CC=C
• Title of publication: Mechanistic origin of the stereodivergence in decarboxylative allylation.
• Authors of publication: Chattopadhyay, Kalicharan; Jana, Ranjan; Day, Victor W.; Douglas, Justin T.; Tunge, Jon A.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3042 - 3045
• a: 8.8899 ± 0.0014 Å
• b: 13.526 ± 0.002 Å
• c: 15.808 ± 0.003 Å
• α: 76.043 ± 0.003°
• β: 82.036 ± 0.003°
• γ: 75.272 ± 0.003°
• Cell volume: 1778.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No