Information card for entry 7154144

Structure parameters

• Formula: C33 H33 N O5
• Calculated formula: C33 H33 N O5
• SMILES: [C@H]1([C@H]([C@](CN1C1(c2ccccc2)c2ccccc2c2ccccc12)(C#C)O)CC(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Synthesis and biological evaluation of (-)-kainic acid analogues as phospholipase D-coupled metabotropic glutamate receptor ligands.
• Authors of publication: Zanato, Chiara; Watson, Sonia; Bewick, Guy S.; Harrison, William T. A.; Zanda, Matteo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 47
• Pages of publication: 9638 - 9643
• a: 11.012 ± 0.002 Å
• b: 13.289 ± 0.003 Å
• c: 18.958 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No