Information card for entry 4028164

Structure parameters

• Formula: C22 H21 N O4 S
• Calculated formula: C22 H21 N O4 S
• SMILES: S(=O)(=O)(N1c2c(C(Oc3ccc(OC)cc3)C1)cccc2)c1ccc(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: 9.493 ± 0.005 Å
• b: 13.546 ± 0.005 Å
• c: 30.223 ± 0.005 Å
• α: 90°
• β: 95.322 ± 0.005°
• γ: 90°
• Cell volume: 3870 ± 3 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: 0.0788
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No