Information card for entry 7227037

Structure parameters

• Formula: C10 H10 Cl3 N O4 S
• Calculated formula: C10 H10 Cl3 N O4 S
• SMILES: ClC(Cl)(Cl)C(NS(=O)(=O)C)c1cc2OCOc2cc1
• Title of publication: Catalyst Free Decarboxylative Trichloromethylation of Aldimines
• Authors of publication: Ávila, Eloah Pereira; Souza, Isabella; de Oliveira, Alline B. V.; Kartnaller, Vinicius; Cajaíba, João; de Souza, Rodrigo Octavio M. A.; Corrêa, Charlane Cimini; Amarante, Giovanni Wilson
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.957 ± 0.0006 Å
• b: 9.0926 ± 0.001 Å
• c: 12.0788 ± 0.0012 Å
• α: 110.282 ± 0.009°
• β: 100.464 ± 0.007°
• γ: 96.922 ± 0.008°
• Cell volume: 690.69 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No