Information card for entry 4110248

Structure parameters

• Formula: C23 H18 Br N O2
• Calculated formula: C23 H18 Br N O2
• SMILES: Brc1ccc([C@H](N2C(=O)Oc3c2cccc3)[C@H](C=C)c2ccccc2)cc1
• Title of publication: Highly Enantioselective Imine Cinnamylation with a Remarkable Diastereochemical Switch
• Authors of publication: John D. Huber; James L. Leighton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14552 - 14553
• a: 6.987 ± 0.0014 Å
• b: 24.587 ± 0.005 Å
• c: 11.022 ± 0.002 Å
• α: 90°
• β: 90.99 ± 0.03°
• γ: 90°
• Cell volume: 1893.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No