Information card for entry 1502536

Structure parameters

• Formula: C18 H19 N2 O2 S
• Calculated formula: C18 H19 N2 O2 S
• SMILES: S(=O)(=O)(N1c2ccccc2N=C2C1CCC2)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: 8.119 ± 0.005 Å
• b: 8.143 ± 0.005 Å
• c: 12.748 ± 0.005 Å
• α: 78.88 ± 0.005°
• β: 78.684 ± 0.005°
• γ: 84.081 ± 0.005°
• Cell volume: 809 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1537
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No