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Information card for entry 2015051
Preview
Coordinates | 2015051.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 5-methyl-2-(4-methylphenyl)-7,8-dihydro-6H- cyclopenta[g]pyrazolo[1,5-a]pyrimidine |
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Formula | C17 H17 N3 |
Calculated formula | C17 H17 N3 |
SMILES | n1n2c(nc(c3CCCc23)C)cc1c1ccc(cc1)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 | 13.2882 ± 0.0007 Å |
b | 6.8383 ± 0.0004 Å |
c | 15.1947 ± 0.0008 Å |
α | 90° |
β | 104.018 ± 0.003° |
γ | 90° |
Cell volume | 1339.6 ± 0.13 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1461 |
Residual factor for significantly intense reflections | 0.0639 |
Weighted residual factors for significantly intense reflections | 0.1399 |
Weighted residual factors for all reflections included in the refinement | 0.1751 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2015051.html
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