Information card for entry 7153004

Structure parameters

• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: c1(ccccc1)/C(=N\[C@H](C(=O)OC)Cc1ccc(O)cc1)C(C)(C)C
• Title of publication: An evaluation of substituent effects on aromatic edge-to-face interactions and CF-π versus CH-π interactions using an imino torsion balance model.
• Authors of publication: Jennings, W. Brian; O'Connell, Niamh; Malone, John F.; Boyd, Derek R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5278 - 5291
• a: 9.746 ± 0.002 Å
• b: 17.508 ± 0.003 Å
• c: 25.813 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4404.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1699
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.3081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No