Information card for entry 7113717

Structure parameters

• Common name: N-(1'-phenethyl)2-methyl-1-phenylpropylamine-p-nitro benzoate salt
• Formula: C25 H28 N2 O4
• Calculated formula: C25 H28 N2 O4
• SMILES: O=C([O-])c1ccc(N(=O)=O)cc1.[NH2+]([C@@H](c1ccccc1)C(C)C)[C@@H](c1ccccc1)C.O=C([O-])c1ccc(N(=O)=O)cc1.[NH2+]([C@H](c1ccccc1)C(C)C)[C@H](c1ccccc1)C
• 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: 8.631 ± 0.001 Å
• b: 12.435 ± 0.002 Å
• c: 12.704 ± 0.002 Å
• α: 117.72 ± 0.01°
• β: 101.03 ± 0.01°
• γ: 96.19 ± 0.01°
• Cell volume: 1153.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103691
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No