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Information card for entry 2019958
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| Coordinates | 2019958.cif |
|---|---|
| Structure factors | 2019958.hkl |
| Original IUCr paper | HTML |
| Common name | chalcone |
|---|---|
| Chemical name | (<i>E</i>)-1-([1,1'-Biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one |
| Formula | C21 H15 N O3 |
| Calculated formula | C21 H15 N O3 |
| SMILES | O=N(=O)c1cc(ccc1)/C=C/C(=O)c1ccc(cc1)c1ccccc1 |
| Title of publication | Crystal structure of (E)-1-([1,1′-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one |
| Authors of publication | Shanthi, D.; Vidhyasagar, T.; Rajeswari, K.; Kayalvizhi, M.; Vasuki, G.; Thiruvalluvar, A. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o119 |
| a | 17.6546 ± 0.0005 Å |
| b | 6.1464 ± 0.0002 Å |
| c | 30.0234 ± 0.0009 Å |
| α | 90° |
| β | 99.899 ± 0.004° |
| γ | 90° |
| Cell volume | 3209.4 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019958.cif 2019958.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2019958.cif 2019958.hkl |
| 136873 | 2015-05-18 | cif/ hkl/ Adding structures of 2019958 via cif-deposit CGI script. |
2019958.cif 2019958.hkl |
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Users of the data should acknowledge the original authors of the
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