Information card for entry 2012195

Structure parameters

• Formula: C18 H20 N2 O6
• Calculated formula: C18 H20 N2 O6
• SMILES: N1(C(=O)[C@H]2[C@@H](C[C@H]1C)CC(=O)C[C@H]2OC)C(=O)c1ccc(N(=O)=O)cc1.N1(C(=O)[C@@H]2[C@H](C[C@@H]1C)CC(=O)C[C@@H]2OC)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Two intermediates in the synthesis of decahydroisoquinolines with NMDA and AMPA receptor antagonist activity
• Authors of publication: Zukerman-Schpector, J.; Vega, Mauricio; Caracelli, I.; Dias, Luiz C.; Fernandes, Anna M. A. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1089 - 1091
• a: 10.2455 ± 0.0009 Å
• b: 12.664 ± 0.001 Å
• c: 27.446 ± 0.003 Å
• α: 90°
• β: 97.441 ± 0.009°
• γ: 90°
• Cell volume: 3531.1 ± 0.6 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes