Information card for entry 2224628

Structure parameters

• Chemical name: 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7<i>H</i>- pyrrolo[2',3':4,5]pyrimido[1,6-<i>d</i>]tetrazole
• Formula: C20 H16 N6 O
• Calculated formula: C20 H16 N6 O
• SMILES: n1(c2nc(n3nnnc3c2c(c1)c1ccccc1)C)c1ccc(OC)cc1
• Title of publication: 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7<i>H</i>-pyrrolo[2',3':4,5]pyrimido[1,6-<i>d</i>]tetrazole
• Authors of publication: Jotani, Mukesh M.; Shah, Rina D.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o212 - o213
• a: 13.738 ± 0.002 Å
• b: 7.032 ± 0.003 Å
• c: 19.435 ± 0.0003 Å
• α: 90°
• β: 110.217 ± 0.002°
• γ: 90°
• Cell volume: 1761.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0683
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes