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Information card for entry 2019594
Preview
| Coordinates | 2019594.cif |
|---|---|
| Structure factors | 2019594.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one |
|---|---|
| Formula | C26 H20 Cl N O3 |
| Calculated formula | C26 H20 Cl N O3 |
| SMILES | COc1cc(ccc1Oc1ccnc2c1ccc(c2)Cl)/C=C/C(=O)c1ccc(cc1)C |
| Title of publication | (<i>E</i>)-3-{4-[(7-Chloroquinolin-4-yl)oxy]-3-methoxyphenyl}-1-(4-methylphenyl)prop-2-en-1-one: a ladder-like structure resulting solely from π–π stacking interactions |
| Authors of publication | Montoya, Alba; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 677 - 680 |
| a | 7.9521 ± 0.0009 Å |
| b | 32.17 ± 0.003 Å |
| c | 8.5382 ± 0.001 Å |
| α | 90° |
| β | 108.24 ± 0.016° |
| γ | 90° |
| Cell volume | 2074.5 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.127 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
2019594.cif 2019594.hkl |
| 181865 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019594.cif 2019594.hkl |
| 180863 | 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 2/01/95. |
2019594.cif 2019594.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. |
2019594.cif 2019594.hkl |
| 121397 | 2014-08-06 | cif/ Updating files of 2019594 Original log message: Adding full bibliography for 2019594.cif. |
2019594.cif 2019594.hkl |
| 117669 | 2014-06-15 | cif/ hkl/ Adding structures of 2019594 via cif-deposit CGI script. |
2019594.cif 2019594.hkl |
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