Information card for entry 1506531

Structure parameters

• Chemical name: N-benzyl-(2-benzyl,4-tolyl)aniline
• Formula: C27 H25 N
• Calculated formula: C27 H25 N
• SMILES: c1(cc(NCc2ccccc2)c(Cc2ccccc2)cc1)c1ccc(cc1)C
• Title of publication: Preparation of 2- and 4-arylmethyl N-substituted and N,N-disubstituted anilines via a "green", multicomponent reaction.
• Authors of publication: Rosamilia, Anthony E.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1525 - 1528
• a: 11.8742 ± 0.0004 Å
• b: 14.427 ± 0.0003 Å
• c: 11.6716 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.45 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No