Information card for entry 1515886

Structure parameters

• Formula: C22 H20 Br N O2 S
• Calculated formula: C22 H20 Br N O2 S
• SMILES: Brc1ccc(cc1)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](C=C)c1ccccc1.Brc1ccc(cc1)S(=O)(=O)N[C@H](c1ccccc1)[C@H](C=C)c1ccccc1
• Title of publication: Stereoselective allylboration of imines and indoles under mild conditions. An in situ E/Z isomerization of imines by allylboroxines
• Authors of publication: Alam, Rauful; Das, Arindam; Huang, Genping; Eriksson, Lars; Himo, Fahmi; Szabó, Kálmán J.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 2732
• a: 6.9028 ± 0.0018 Å
• b: 11.787 ± 0.002 Å
• c: 25.657 ± 0.012 Å
• α: 89.74 ± 0.02°
• β: 87.38 ± 0.03°
• γ: 85.551 ± 0.018°
• Cell volume: 2079.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2131
• Residual factor for significantly intense reflections: 0.1624
• Weighted residual factors for significantly intense reflections: 0.3726
• Weighted residual factors for all reflections included in the refinement: 0.4133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No