Information card for entry 2240474

Structure parameters

• Chemical name: (<i>S</i>)-5,7-Diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C16 H13 N5
• Calculated formula: C16 H13 N5
• SMILES: N1C(=C[C@H](n2nnnc12)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of (<i>S</i>)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Price, Ivy K.; Rougeot, Celine; Hein, Jason E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o220 - o221
• a: 8.7736 ± 0.0002 Å
• b: 8.8396 ± 0.0002 Å
• c: 17.681 ± 0.0004 Å
• α: 90°
• β: 98.822 ± 0.0009°
• γ: 90°
• Cell volume: 1355.03 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes