Information card for entry 2015053

Structure parameters

• Chemical name: 2-(4-bromophenyl)-5-methyl-7,8-dihydro-6H- cyclopenta[g]pyrazolo[1,5-a]pyrimidine
• Formula: C16 H14 Br N3
• Calculated formula: C16 H14 Br N3
• SMILES: Brc1ccc(cc1)c1nn2c(c1)nc(c1c2CCC1)C
• Title of publication: Hydrogen-bonded chains in isostructural 5-methyl-2-(4-methylphenyl)-7,8-dihydro-6<i>H</i>-cyclopenta[<i>g</i>]pyrazolo[1,5-<i>a</i>]pyrimidine, 2-(4-chlorophenyl)-5-methyl-7,8-dihydro-6<i>H</i>-cyclopenta[<i>g</i>]pyrazolo[1,5-<i>a</i>]pyrimidine and 2-(4-bromophenyl)-5-methyl-7,8-dihydro-6<i>H</i>-cyclopenta[<i>g</i>]pyrazolo[1,5-<i>a</i>]pyrimidine, and sheets of π-stacked hydrogen-bonded chains in 2-(4-methoxyphenyl)-5-methyl-7,8-dihydro-6<i>H</i>-cyclopenta[<i>g</i>]pyrazolo[1,5-<i>a</i>]pyrimidine
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o452 - o456
• a: 13.5387 ± 0.0006 Å
• b: 6.8551 ± 0.0002 Å
• c: 15.2767 ± 0.0007 Å
• α: 90°
• β: 105.708 ± 0.002°
• γ: 90°
• Cell volume: 1364.87 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes