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Information card for entry 2019687
Preview
| Coordinates | 2019687.cif |
|---|---|
| Structure factors | 2019687.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019687.cif 2019687.hkl |
| 181866 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019687.cif 2019687.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019687.cif 2019687.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019687.cif 2019687.hkl |
| 128083 | 2014-12-04 | cif/ Updating files of 2019687, 2019688 Original log message: Adding full bibliography for 2019687--2019688.cif. |
2019687.cif 2019687.hkl |
| 124555 | 2014-10-05 | cif/ hkl/ Adding structures of 2019687, 2019688 via cif-deposit CGI script. |
2019687.cif 2019687.hkl |
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Users of the data should acknowledge the original authors of the
structural data.