Information card for entry 7228671

Structure parameters

• Formula: C16 H13 F N2 O3 S
• Calculated formula: C16 H13 F N2 O3 S
• SMILES: n1(cc(c2ccc(cc12)F)[C@H]1c2ccccc2OS(=O)(=O)N1)C
• Title of publication: An asymmetric Brønsted acid-catalyzed Friedel‒Crafts reaction of indoles with cyclic N-sulfimines
• Authors of publication: Lee, Sang Gyu; Kim, Sung-Gon
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 54
• Pages of publication: 34283
• a: 8.6807 ± 0.0003 Å
• b: 10.7996 ± 0.0003 Å
• c: 15.8435 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1485.3 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No