Information card for entry 4108996

Structure parameters

• Formula: C13 H14 Br N O
• Calculated formula: C13 H14 Br N O
• SMILES: Brc1cc(c2N(C(=O)[C@](c2c1)(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: 8.44 ± 0.0015 Å
• b: 7.1595 ± 0.0013 Å
• c: 10.6031 ± 0.0018 Å
• α: 90°
• β: 100.891 ± 0.003°
• γ: 90°
• Cell volume: 629.16 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No