Information card for entry 1512089

Structure parameters

• Formula: C19 H16 Br N O2
• Calculated formula: C19 H16 Br N O2
• SMILES: Brc1ccc(cc1)C(=O)O[C@](C#N)([C@@H](C=C)c1ccccc1)C.Brc1ccc(cc1)C(=O)O[C@@](C#N)([C@H](C=C)c1ccccc1)C
• Title of publication: Selective Formation of Adjacent Stereocenters by Allylboration of Ketones under Mild Neutral Conditions
• Authors of publication: Alam, Rauful; Raducan, Mihai,; Eriksson, Lars; Szabó, Kálmán J.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2546
• a: 28.7975 ± 0.0016 Å
• b: 7.8077 ± 0.0004 Å
• c: 16.5405 ± 0.0009 Å
• α: 90°
• β: 110.356 ± 0.006°
• γ: 90°
• Cell volume: 3486.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No