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Information card for entry 2019687
Preview
Coordinates | 2019687.cif |
---|---|
Structure factors | 2019687.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>E</i>)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one |
---|---|
Formula | C19 H15 N O2 |
Calculated formula | C19 H15 N O2 |
SMILES | C(=O)(/C=C/c1cc2c(cc1)cc(cc2)OC)c1cnccc1 |
Title of publication | (2<i>E</i>)-3-(6-Methoxynaphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one and its cyclocondensation product with guanidine, (4<i>RS</i>)-2-amino-4-(6-methoxynaphthalen-2-yl)-6-(pyridin-3-yl)-3,4-dihydropyrimidine monohydrate: two types of hydrogen-bonded sheet |
Authors of publication | Nayak, Prakash S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 11 |
Pages of publication | 1011 - 1016 |
a | 14.2636 ± 0.0006 Å |
b | 16.6789 ± 0.0006 Å |
c | 6.0084 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1429.41 ± 0.09 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0407 |
Residual factor for significantly intense reflections | 0.0354 |
Weighted residual factors for significantly intense reflections | 0.0968 |
Weighted residual factors for all reflections included in the refinement | 0.0998 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
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/2019687.html
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