Information card for entry 1518290

Structure parameters

• Formula: C29 H27 N3 O5
• Calculated formula: C29 H27 N3 O5
• SMILES: C1(=O)c2ccccc2C(=O)N1[C@H]1C(=O)N([C@]2(C1)CCCC(=O)C2)c1cccc2cccnc12.C(=O)(C)C.C1(=O)c2ccccc2C(=O)N1[C@@H]1C(=O)N([C@@]2(C1)CCCC(=O)C2)c1cccc2cccnc12.C(=O)(C)C
• Title of publication: Palladium-Catalyzed Stereoretentive Olefination of Unactivated C(sp(3))-H Bonds with Vinyl Iodides at Room Temperature: Synthesis of β-Vinyl α-Amino Acids.
• Authors of publication: Wang, Bo; Lu, Chengxi; Zhang, Shu-Yu; He, Gang; Nack, William A.; Chen, Gong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6260
• a: 8.472 ± 0.003 Å
• b: 10.696 ± 0.003 Å
• c: 14.252 ± 0.004 Å
• α: 96.111 ± 0.006°
• β: 90.184 ± 0.006°
• γ: 94.806 ± 0.006°
• Cell volume: 1279.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No