Information card for entry 1515885

Structure parameters

• Formula: C17 H19 N
• Calculated formula: C17 H19 N
• SMILES: [C@@H]([C@@H](NC)c1ccccc1)(c1ccccc1)C=C.[C@H]([C@H](NC)c1ccccc1)(c1ccccc1)C=C
• 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: 12.6984 ± 0.0007 Å
• b: 7.5774 ± 0.0004 Å
• c: 15.0315 ± 0.0009 Å
• α: 90°
• β: 102.303 ± 0.006°
• γ: 90°
• Cell volume: 1413.13 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No