Information card for entry 2220439

Structure parameters

• Chemical name: Methyl 2-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3-<i>exo</i>- carboxylate
• Formula: C20 H20 N O4 P
• Calculated formula: C20 H20 N O4 P
• SMILES: C1[C@@H]2C=C[C@H]1[C@H](C(=O)OC)N2OP(=O)(c1ccccc1)c1ccccc1.C1[C@H]2C=C[C@@H]1[C@@H](C(=O)OC)N2OP(=O)(c1ccccc1)c1ccccc1
• Title of publication: Methyl 2-diphenylphosphoryloxy-2-azabicyclo[2.2.1]hept-5-ene-3-<i>exo</i>-carboxylate
• Authors of publication: Sousa, Carlos A. D.; Vale, M. Luísa C.; Rodríguez-Borges, José E.; Garcia-Mera, Xerardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o188
• a: 18.4223 ± 0.0006 Å
• b: 8.5522 ± 0.0003 Å
• c: 11.6022 ± 0.0004 Å
• α: 90°
• β: 97.181 ± 0.001°
• γ: 90°
• Cell volume: 1813.6 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes