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Information card for entry 2235340
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| Coordinates | 2235340.cif |
|---|---|
| Structure factors | 2235340.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>E</i>,4<i>E</i>)-1-(2-Nitrophenyl)-5-(2,6,6-trimethylcyclohex-1-en-1- yl)penta-1,4-dien-3-one |
|---|---|
| Formula | C20 H23 N O3 |
| Calculated formula | C20 H23 N O3 |
| Title of publication | (1<i>E</i>,4<i>E</i>)-1-(2-Nitrophenyl)-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-one |
| Authors of publication | Zou, Peng; Jin, Yi-Jun; Xiang, Liu-Fang; Sun, Dong-Ping; Yang, Shu-Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1858 |
| a | 7.2941 ± 0.0006 Å |
| b | 19.2984 ± 0.0015 Å |
| c | 12.7491 ± 0.001 Å |
| α | 90° |
| β | 92.892 ± 0.002° |
| γ | 90° |
| Cell volume | 1792.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0744 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181275 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/53. |
2235340.cif 2235340.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235340.cif 2235340.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235340.cif 2235340.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235340.cif 2235340.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235340.cif 2235340.hkl |
| 62027 | 2012-07-05 | cif/ Adding structures of 2235340 via cif-deposit CGI script. |
2235340.cif |
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Users of the data should acknowledge the original authors of the
structural data.