Information card for entry 2208866

Structure parameters

• Chemical name: 9,9a-Diphenyl-1,3,4,6,7,9a-hexahydro-2H-pyrazino[1,2-a]pyrimidine
• Formula: C19 H21 N3
• Calculated formula: C19 H21 N3
• SMILES: C12(C(=NCCN1CCCN2)c1ccccc1)c1ccccc1
• Title of publication: 9,9a-Diphenyl-1,3,4,6,7,9a-hexahydro-2<i>H</i>-pyrazino[1,2-<i>a</i>]pyrimidine at 130 K
• Authors of publication: Jonathan White; W. David McFadyen; Michael Carland; William A. Denny; Vincent Murray
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1846 - o1848
• a: 10.4099 ± 0.0007 Å
• b: 8.2868 ± 0.0006 Å
• c: 19.1371 ± 0.0014 Å
• α: 90°
• β: 103.483 ± 0.001°
• γ: 90°
• Cell volume: 1605.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes