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Information card for entry 2017467
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2017467.cif |
---|---|
Structure factors | 2017467.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (3<i>Z</i>)-3-{1-[(5-methyl-1<i>H</i>-pyrazol-3-yl)amino]ethylidene}-4,5- dihydrofuran-2(3<i>H</i>)-one‒6-(2-hydroxyethyl)-2,5- dimethylpyrazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one (1/1) |
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Formula | C20 H26 N6 O4 |
Calculated formula | C20 H26 N6 O4 |
SMILES | n1c(cc2[nH]c(c(c(=O)n12)CCO)C)C.O1C(=O)/C(CC1)=C(\Nc1n[nH]c(c1)C)C |
Title of publication | A simple hydrogen-bonded chain in (3<i>Z</i>)-3-{1-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3<i>H</i>)-one, and a hydrogen-bonded ribbon of centrosymmetric rings in the self-assembled adduct (3<i>Z</i>)-3-{1-[(5-methyl-1<i>H</i>-pyrazol-3-yl)amino]ethylidene}-4,5-dihydrofuran-2(3<i>H</i>)-one‒6-(2-hydroxyethyl)-2,5-dimethylpyrazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one (1/1) |
Authors of publication | Quiroga, Jairo; Portilla, Jaime; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 1 |
Pages of publication | o25 - o28 |
a | 8.0402 ± 0.0011 Å |
b | 8.2025 ± 0.0017 Å |
c | 15.348 ± 0.003 Å |
α | 91.999 ± 0.014° |
β | 99.785 ± 0.012° |
γ | 99.172 ± 0.015° |
Cell volume | 982.7 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0776 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1232 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017467.html
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Users of the data should acknowledge the original authors of the
structural data.