Information card for entry 7107105

Structure parameters

• Formula: C27 H21 I2 N3 O Pd
• Calculated formula: C27 H21 I2 N3 O Pd
• SMILES: O1C2=[N]([Pd](I)(I)=C3N(c4ccccc4N3c3c4ccccc4ccc23)C)[C@H](C1)c1ccccc1
• Title of publication: A Highly Efficient Kinetic Resolution of Morita-Baylis-Hillman Adducts Achieved by N-Ar Axially Chiral Pd-Complexes Catalyzed Asymmetric Allylation
• Authors of publication: Feijun Wang; Shengke Li; Mingliang Qu; Mei-Xin Zhao; Lian-Jun Liu; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12813
• a: 9.0426 ± 0.0005 Å
• b: 15.0498 ± 0.0009 Å
• c: 19.5924 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2666.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No