Information card for entry 1502537

Structure parameters

• Formula: C20 H21 N2 O2 S
• Calculated formula: C20 H23 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H]2CCCCC2=Nc2c1cc(cc2)C)c1ccc(cc1)C
• Title of publication: Synthetic route to chiral tetrahydroquinoxalines via ring-opening of activated aziridines.
• Authors of publication: Ghorai, Manas K.; Sahoo, Ashis K.; Kumar, Sarvesh
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 5972 - 5975
• a: 9.01 ± 0.005 Å
• b: 12.674 ± 0.005 Å
• c: 15.667 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1789.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No