Information card for entry 1502535

Structure parameters

• Formula: C21 H20 N2 O2 S
• Calculated formula: C21 H20 N2 O2 S
• SMILES: c1ccccc1C1CN(c2c(cccc2)N1)S(=O)(=O)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: 17.577 ± 0.005 Å
• b: 7.597 ± 0.005 Å
• c: 13.745 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1835.4 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No