Information card for entry 1502337

Structure parameters

• Formula: C20 H20 N2 O2 S
• Calculated formula: C20 H20 N2 O2 S
• SMILES: C(#N)[C@H]1c2ccccc2N([C@H]2CCC[C@H]12)S(=O)(=O)c1ccc(cc1)C.C(#N)[C@@H]1c2ccccc2N([C@@H]2CCC[C@@H]12)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Ring opening/C-N cyclization of activated aziridines with carbon nucleophiles: highly diastereo- and enantioselective synthesis of tetrahydroquinolines.
• Authors of publication: Ghorai, Manas K.; Nanaji, Y.; Yadav, A. K.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4256 - 4259
• a: 8.996 ± 0.004 Å
• b: 17.247 ± 0.006 Å
• c: 11.869 ± 0.005 Å
• α: 90°
• β: 110.366 ± 0.005°
• γ: 90°
• Cell volume: 1726.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No