Information card for entry 4119368

Structure parameters

• Formula: C21 H26 Cl N
• Calculated formula: C21 H26 Cl N
• SMILES: [Cl-].[NH+]1(Cc2ccccc2)[C@@H](C)[C@@H](C)C(=C(c2ccccc2)C1)C.[Cl-].[NH+]1(Cc2ccccc2)[C@H](C)[C@H](C)C(=C(c2ccccc2)C1)C
• Title of publication: Unstabilized Azomethine Ylides for the Stereoselective Synthesis of Substituted Piperidines, Tropanes, and Azabicyclo[3.1.0] Systems
• Authors of publication: Michael A. Ischay; Michael K. Takase; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2478 - 2481
• a: 9.4433 ± 0.0006 Å
• b: 18.5757 ± 0.0012 Å
• c: 10.1997 ± 0.0007 Å
• α: 90°
• β: 95.268 ± 0.007°
• γ: 90°
• Cell volume: 1781.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0394
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No