Information card for entry 1573318

Structure parameters

• Chemical name: 4-(2-Phenylethyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C2)CCc1ccccc1
• a: 6.134 ± 0.0002 Å
• b: 21.2794 ± 0.0008 Å
• c: 11.4373 ± 0.0003 Å
• α: 90°
• β: 95.625 ± 0.003°
• γ: 90°
• Cell volume: 1485.7 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No