Information card for entry 4035577

Structure parameters

• Chemical name: 2-methyl-1,3-diphenylcyclopropyl)(piperidin-1-yl)methanone
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: O=C(N1CCCCC1)[C@]1([C@H]([C@H]1c1ccccc1)C)c1ccccc1.O=C(N1CCCCC1)[C@@]1([C@@H]([C@@H]1c1ccccc1)C)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: 6.6234 ± 0.0002 Å
• b: 18.9368 ± 0.0009 Å
• c: 14.213 ± 0.0006 Å
• α: 90°
• β: 94.217 ± 0.004°
• γ: 90°
• Cell volume: 1777.85 ± 0.13 ų
• Cell temperature: 149.8 ± 0.3 K
• Ambient diffraction temperature: 149.8 ± 0.3 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: 0.0667
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No