Information card for entry 4037309

Structure parameters

• Common name: Rig611
• Formula: C20 H22 Cl N5 O3 S
• Calculated formula: C20 H22 Cl N5 O3 S
• SMILES: c1(ccc(cc1)[C@H]1[C@@H](CON1C(C)(C)C)S(=O)(=O)c1n(c2ccccc2)nnn1)Cl.c1(ccc(cc1)[C@@H]1[C@H](CON1C(C)(C)C)S(=O)(=O)c1n(c2ccccc2)nnn1)Cl
• Title of publication: Expanding the Potential of Heteroaryl Vinyl Sulfones.
• Authors of publication: Rodrigo, Eduardo; Alonso, Inés; García Ruano, José Luis; Cid, M Belén
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10887 - 10899
• a: 12.089 ± 0.0006 Å
• b: 8.181 ± 0.0003 Å
• c: 21.9045 ± 0.0011 Å
• α: 90°
• β: 95.72 ± 0.002°
• γ: 90°
• Cell volume: 2155.57 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0759
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No