Information card for entry 4515776

Structure parameters

• Formula: C24 H22 Br I N2 O4 S
• Calculated formula: C24 H22 Br I N2 O4 S
• SMILES: IC[C@@]1(N(S(=O)(=O)c2ccc(cc2)C)C(=O)N(C1)c1ccc(OC)cc1)c1ccc(Br)cc1
• Title of publication: Enantioselective Organocatalytic Amine-Isocyanate Capture-Cyclization: Regioselective Alkene Iodoamination for the Synthesis of Chiral Cyclic Ureas.
• Authors of publication: Struble, Thomas J.; Lankswert, Hannah M.; Pink, Maren; Johnston, Jeffrey N.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11926 - 11931
• a: 7.4546 ± 0.0012 Å
• b: 13.367 ± 0.002 Å
• c: 24.063 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2397.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No