Information card for entry 1534110

Structure parameters

• Formula: C25 H22 Cl2 I N3 O4 S
• Calculated formula: C25 H22 Cl2 I N3 O4 S
• SMILES: IC/C=C/[C@]1(N(S(=O)(=O)c2ccc(N(=O)=O)cc2)N=C(c2ccccc2)C1)c1ccccc1.ClCCl
• Title of publication: Catalytic Enantioselective 1,4-Iodofunctionalizations of Conjugated Dienes.
• Authors of publication: Tripathi, Chandra Bhushan; Mukherjee, Santanu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4424 - 4427
• a: 10.469 ± 0.003 Å
• b: 11.122 ± 0.003 Å
• c: 11.473 ± 0.004 Å
• α: 90°
• β: 92.129 ± 0.015°
• γ: 90°
• Cell volume: 1335 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No