Information card for entry 7152284

Structure parameters

• Formula: C20 H22 N2
• Calculated formula: C20 H22 N2
• SMILES: N1([C@@H](C[C@@H](CC1)c1ccccc1)CC#N)Cc1ccccc1.N1([C@H](C[C@H](CC1)c1ccccc1)CC#N)Cc1ccccc1
• Title of publication: Radical-mediated nitrile translocation as the key step in the stereoselective transformation of 2-(4-chloro-2-cyanobutyl)aziridines to methyl cis-(1-arylmethyl-4-phenylpiperidin-2-yl)acetates.
• Authors of publication: Vervisch, Karel; D'hooghe, Matthias; Törnroos, Karl W; De Kimpe, Norbert
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3308 - 3314
• a: 5.7575 ± 0.0003 Å
• b: 10.4335 ± 0.0005 Å
• c: 14.3548 ± 0.0007 Å
• α: 74.944 ± 0.001°
• β: 84.193 ± 0.001°
• γ: 77.533 ± 0.001°
• Cell volume: 812.14 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No