Information card for entry 1513953

Structure parameters

• Common name: 12195a
• Formula: C27 H27 N O5
• Calculated formula: C27 H27 N O5
• SMILES: O=C1C[C@H](N([C@@H](C1)c1ccc(OC)cc1)C(=O)OCc1ccccc1)c1ccc(OC)cc1.O=C1C[C@@H](N([C@H](C1)c1ccc(OC)cc1)C(=O)OCc1ccccc1)c1ccc(OC)cc1
• Title of publication: Boron-Heck Reaction of Cyclic Enaminones: Regioselective Direct Arylation via Oxidative Palladium(II) Catalysis.
• Authors of publication: Kim, Yong Wook; Georg, Gunda I.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1574 - 1577
• a: 27.41 ± 0.003 Å
• b: 7.7863 ± 0.0008 Å
• c: 22.292 ± 0.002 Å
• α: 90°
• β: 107.21 ± 0.001°
• γ: 90°
• Cell volume: 4544.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No