Information card for entry 4111248

Structure parameters

• Common name: Compound ege8_ca_
• Formula: C18 H25 N3 O4
• Calculated formula: C18 H25 N3 O4
• SMILES: O(C(=O)c1[n-]nc(c1)C(=O)OCC)CC.[NH3+][C@@H](Cc1ccccc1)C
• Title of publication: The Sodium Salt of Diethyl 1H-pyrazole-3,5-dicarboxylate as an Efficient Amphiphilic Receptor for Dopamine and Amphetamines. Crystal Structure and Solution Studies
• Authors of publication: Felipe Reviriego; Maria Isabel Rodríguez-Franco; Pilar Navarro; Enrique García-España; Malva Liu-González; Begoña Verdejo; Antonio Domènech
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16458 - 16459
• a: 11.418 ± 0.0003 Å
• b: 6.88 ± 0.0002 Å
• c: 12.682 ± 0.0003 Å
• α: 90°
• β: 108.869 ± 0.0016°
• γ: 90°
• Cell volume: 942.71 ± 0.04 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: 0.0656
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No