Information card for entry 4120863

Structure parameters

• Formula: C16 H18 Cl N
• Calculated formula: C16 H18 Cl N
• SMILES: [C@@H]1(C(c2c(cccc2)[NH2+]1)(C)C)c1ccccc1.[Cl-]
• Title of publication: Single-Operation Deracemization of 3H-Indolines and Tetrahydroquinolines Enabled by Phase Separation
• Authors of publication: Aaron D. Lackner; Andrew V. Samant; F. Dean Toste
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14090 - 14093
• a: 5.7421 ± 0.0003 Å
• b: 7.5441 ± 0.0004 Å
• c: 31.6321 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0325
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No