Information card for entry 1515887

Structure parameters

• Formula: C25 H22 N2 O3
• Calculated formula: C25 H22 N2 O3
• SMILES: [C@@H]1(N(CCc2c1cccc2)C(=O)c1ccc(cc1)N(=O)=O)[C@@H](C=C)c1ccccc1.[C@H]1(N(CCc2c1cccc2)C(=O)c1ccc(cc1)N(=O)=O)[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: 12.8758 ± 0.0003 Å
• b: 17.5058 ± 0.0004 Å
• c: 18.2986 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4124.53 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No