Information card for entry 2218682

Structure parameters

• Chemical name: <i>rac</i>-(4a<i>R</i>,8a<i>R</i>)-2,3-Diphenyl-4a,5,6,7,8,8a- hexahydroquinoxaline
• Formula: C20 H20 N2
• Calculated formula: C20 H20 N2
• SMILES: [C@@H]12CCCC[C@H]1N=C(c1ccccc1)C(=N2)c1ccccc1.[C@H]12CCCC[C@@H]1N=C(c1ccccc1)C(=N2)c1ccccc1
• Title of publication: <i>rac</i>-(4a<i>R</i>,8a<i>R</i>)-2,3-Diphenyl-4a,5,6,7,8,8a-hexahydroquinoxaline
• Authors of publication: Chen, Fang; Ye, Heng-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1191
• a: 15.278 ± 0.003 Å
• b: 18.388 ± 0.004 Å
• c: 5.6638 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes