Information card for entry 4515777

Structure parameters

• Formula: C26 H25 I N2 O4 S
• Calculated formula: C26 H25 I N2 O4 S
• SMILES: I[C@@H]1[C@H](N(S(=O)(=O)c2ccc(cc2)C)C(=O)N(C1)c1ccc(OC)cc1)/C=C/c1ccccc1
• 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: 6.8374 ± 0.0003 Å
• b: 14.8665 ± 0.0006 Å
• c: 12.6176 ± 0.0006 Å
• α: 90°
• β: 105.716 ± 0.0015°
• γ: 90°
• Cell volume: 1234.61 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No