Information card for entry 4133619

Structure parameters

• Formula: C19 H17 F3 I N O2
• Calculated formula: C19 H17 F3 I N O2
• SMILES: IC[C@]1(OC(=O)N(CC1)Cc1ccccc1)c1ccc(cc1)C(F)(F)F
• Title of publication: Catalytic, Enantioselective Synthesis of Cyclic Carbamates from Dialkyl Amines by CO₂-Capture: Discovery, Development, and Mechanism.
• Authors of publication: Yousefi, Roozbeh; Struble, Thomas J.; Payne, Jenna L.; Vishe, Mahesh; Schley, Nathan D.; Johnston, Jeffrey N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 618 - 625
• a: 7.8606 ± 0.0004 Å
• b: 9.1352 ± 0.0004 Å
• c: 25.0134 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1796.17 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0171
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No