Information card for entry 7107106

Structure parameters

• Formula: C19 H16 Cl N O3
• Calculated formula: C19 H16 Cl N O3
• SMILES: Clc1ccc([C@@H]2C(=C\c3ccc(N(=O)=O)cc3)/C(=O)CCC2)cc1
• 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: 11.1242 ± 0.0005 Å
• b: 6.2039 ± 0.0003 Å
• c: 13.0579 ± 0.0006 Å
• α: 90°
• β: 111.522 ± 0.001°
• γ: 90°
• Cell volume: 838.34 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No