Information card for entry 4108574

Structure parameters

• Formula: C20 H19 Br N2 O6
• Calculated formula: C20 H19 Br N2 O6
• SMILES: c1cc(ccc1/C=C/C[C@]([C@@H](c1ccccc1)CN(=O)=O)(C(=O)OC)N(=O)=O)Br
• Title of publication: Catalytic Intermolecular Allylic C-H Alkylation
• Authors of publication: Andrew J. Young; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14090 - 14091
• a: 6.0498 ± 0.0002 Å
• b: 18.4635 ± 0.0006 Å
• c: 18.5718 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.48 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No