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Information card for entry 2240544
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| Coordinates | 2240544.cif |
|---|---|
| Structure factors | 2240544.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(4-Hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C20 H17 N O5 |
| Calculated formula | C20 H17 N O5 |
| SMILES | c1(c2ccccc2n(c(=O)c1C(=O)/C=C/c1cc(OC)c(O)cc1)C)O |
| Title of publication | Crystal structure of (2<i>E</i>)-1-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Mangwala Kimpende, Peter; Nguyen, Ngoc Thanh; Nguyen, Minh Thao; Vu, Quoc Trung; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | 424 - 426 |
| a | 8.3634 ± 0.0008 Å |
| b | 22.664 ± 0.002 Å |
| c | 8.8079 ± 0.0009 Å |
| α | 90° |
| β | 95.413 ± 0.003° |
| γ | 90° |
| Cell volume | 1662.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0885 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240544.cif 2240544.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240544.cif 2240544.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240544.cif 2240544.hkl |
| 135126 | 2015-04-08 | cif/ hkl/ Adding structures of 2240544 via cif-deposit CGI script. |
2240544.cif 2240544.hkl |
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Users of the data should acknowledge the original authors of the
structural data.