Information card for entry 4133618

Structure parameters

• Formula: C45 H50 Cl6 N6 O2
• Calculated formula: C45 H50 Cl6 N6 O2
• SMILES: ClCCl.ClCCl.ClCCl.O(c1cc2nc(N[C@@H]([C@H](Nc3nc4c(c(N5CCCC5)c3)ccc(OC)c4)c3ccccc3)c3ccccc3)cc(N3CCCC3)c2cc1)C
• 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: 14.55 ± 0.0003 Å
• b: 24.8696 ± 0.0005 Å
• c: 25.0479 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9063.6 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No