Information card for entry 1516574

Structure parameters

• Formula: C22 H18 I N3 O4 S
• Calculated formula: C22 H18 I N3 O4 S
• SMILES: IC[C@]1(N(S(=O)(=O)c2ccc(N(=O)=O)cc2)N=C(c2ccccc2)C1)c1ccccc1
• Title of publication: Catalytic enantioselective iodoaminocyclization of hydrazones.
• Authors of publication: Tripathi, Chandra Bhushan; Mukherjee, Santanu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3368 - 3371
• a: 7.7904 ± 0.0014 Å
• b: 14.7 ± 0.003 Å
• c: 19.469 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0973
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No