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Information card for entry 2017466
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2017466.cif |
---|---|
Structure factors | 2017466.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (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 |
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Formula | C15 H15 N3 O2 |
Calculated formula | C15 H15 N3 O2 |
SMILES | O1C(=O)/C(CC1)=C(\Nc1n[nH]c(c1)c1ccccc1)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 | 10.4969 ± 0.0017 Å |
b | 9.855 ± 0.0009 Å |
c | 12.6739 ± 0.0016 Å |
α | 90° |
β | 99.883 ± 0.009° |
γ | 90° |
Cell volume | 1291.6 ± 0.3 Å3 |
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 | 0.0906 |
Residual factor for significantly intense reflections | 0.0481 |
Weighted residual factors for significantly intense reflections | 0.1064 |
Weighted residual factors for all reflections included in the refinement | 0.1277 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
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/2017466.html
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