Information card for entry 4035578

Structure parameters

• Formula: C22 H27 N O2
• Calculated formula: C22 H27 N O2
• SMILES: O=C(N(CC)CC)[C@@]1([C@H]([C@@H](O)c2ccccc2)[C@@H]1C)c1ccccc1.O=C(N(CC)CC)[C@]1([C@@H]([C@H](O)c2ccccc2)[C@H]1C)c1ccccc1
• Title of publication: Directed Cu(I)-Catalyzed Carbomagnesiation of 1-Arylcycloprop-2-ene-1-carboxamides En Route to Densely Substituted Functionalized Cyclopropanes.
• Authors of publication: Edwards, Andrew; Rubin, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8426 - 8448
• a: 14.9999 ± 0.0002 Å
• b: 7.56312 ± 0.00008 Å
• c: 17.996 ± 0.0003 Å
• α: 90°
• β: 113.275 ± 0.0018°
• γ: 90°
• Cell volume: 1875.43 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No