Information card for entry 1511903

Structure parameters

• Formula: C21 H19 Cl2 N3 O6 S3
• Calculated formula: C21 H19 Cl2 N3 O6 S3
• SMILES: Clc1ccc(NS(=O)(=O)c2sc(Cl)cc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
• Title of publication: Sulfoximine Directed Intermolecular o-C-H Amidation of Arenes with Sulfonyl Azides.
• Authors of publication: Yadav, M. Ramu; Rit, Raja K.; Sahoo, Akhila K.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1638 - 1641
• a: 11.5332 ± 0.0007 Å
• b: 14.9254 ± 0.001 Å
• c: 17.4658 ± 0.0013 Å
• α: 90°
• β: 125.386 ± 0.005°
• γ: 90°
• Cell volume: 2451.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No