Information card for entry 1502339

Structure parameters

• Formula: C26 H26 N2 O2 S
• Calculated formula: C26 H26 N2 O2 S
• SMILES: c1(ccccc1)[C@H]1[C@@H](c2c(cccc2)N([C@H]1CCC)S(=O)(=O)c1ccc(C)cc1)C#N
• 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: 9.314 ± 0.005 Å
• b: 12.85 ± 0.005 Å
• c: 9.334 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.772 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1111.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No