Information card for entry 7113716

Structure parameters

• Common name: N(1'-phenethyl)-1-phenylpropylamine hydrocholride
• Formula: C17 H22 Cl N
• Calculated formula: C17 H22 Cl N
• SMILES: [NH2+]([C@H](CC)c1ccccc1)[C@H](C)c1ccccc1.[Cl-].[NH2+]([C@@H](CC)c1ccccc1)[C@@H](C)c1ccccc1.[Cl-]
• Title of publication: Origin of 1,3-induction in the addition of alkyl lithium to imines bearing an N-stereogenic center
• Authors of publication: Nancy; Ghosh, Soma; Singh, Nishan; Kaur Nanda, Gurmeet; Venugopalan, P.; Bharatam, Prasad V.; Trehan, Sanjay
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 1420 - 1421
• a: 11.098 ± 0.004 Å
• b: 8.006 ± 0.002 Å
• c: 18.969 ± 0.009 Å
• α: 90°
• β: 101.97 ± 0.03°
• γ: 90°
• Cell volume: 1648.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103690
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No