Information card for entry 4108997

Structure parameters

• Formula: C13 H15 Br I N O
• Calculated formula: C13 H15 Br I N O
• SMILES: Ic1cc(Br)cc(c1N(C(=O)/C(=C/C)C)C)C
• Title of publication: Low-Temperature Heck Reactions of Axially Chiral o-Iodoacrylanilides Occur with Chirality Transfer: Implications for Catalytic Asymmetric Heck Reactions
• Authors of publication: Andre J. B. Lapierre; Steven J. Geib; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 494 - 495
• a: 6.5577 ± 0.0007 Å
• b: 13.4492 ± 0.0013 Å
• c: 16.1147 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0156
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No