Information card for entry 1516038

Structure parameters

• Formula: C19 H19 N O3
• Calculated formula: C19 H19 N O3
• SMILES: c1c(OC)ccc2cc([C@H](C)C(=O)[O-])ccc12.[nH+]1ccccc1
• Title of publication: Correlated theoretical, spectroscopic and X-ray crystallographic studies of a non-covalent molecularly imprinted polymerisation system.
• Authors of publication: O'Mahony, John; Karlsson, Bjorn C. G.; Mizaikoff, Boris; Nicholls, Ian A.
• Journal of publication: The Analyst
• Year of publication: 2007
• Journal volume: 132
• Journal issue: 11
• Pages of publication: 1161 - 1168
• a: 9.5594 ± 0.0012 Å
• b: 5.8786 ± 0.0007 Å
• c: 29.704 ± 0.004 Å
• α: 90°
• β: 96.345 ± 0.002°
• γ: 90°
• Cell volume: 1659 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No