Information card for entry 1502336

Structure parameters

• Formula: C25 H24 N2 O4 S
• Calculated formula: C25 H24 N2 O4 S
• SMILES: c1ccccc1[C@H]1CN(c2c([C@@H]1C#N)cc(c(c2)OC)OC)S(=O)(=O)c1ccc(cc1)C.c1ccccc1[C@@H]1CN(c2c([C@H]1C#N)cc(c(c2)OC)OC)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: 8.492 ± 0.003 Å
• b: 8.849 ± 0.003 Å
• c: 15.021 ± 0.006 Å
• α: 92.659 ± 0.007°
• β: 91.269 ± 0.007°
• γ: 102.379 ± 0.007°
• Cell volume: 1100.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No