Information card for entry 4028166

Structure parameters

• Formula: C22 H21 N O2 S2
• Calculated formula: C22 H21 N O2 S2
• SMILES: C1C(c2c(cccc2)N1S(=O)(=O)c1ccc(cc1)C)Sc1ccc(cc1)C
• Title of publication: Synthetic Route to Chiral Indolines via Ring-Opening/C-N Cyclization of Activated 2-Haloarylaziridines
• Authors of publication: Manas K. Ghorai; Y. Nanaji
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3867 - 3878
• a: 8.161 ± 0.005 Å
• b: 9.101 ± 0.005 Å
• c: 25.376 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.125 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1884.8 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No