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Information card for entry 2020725
Preview
| Coordinates | 2020725.cif |
|---|---|
| Structure factors | 2020725.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Naphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C17 H12 O S |
| Calculated formula | C17 H12 O S |
| Title of publication | Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C—H···π and C—Br···π interactions |
| Authors of publication | Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 115 - 120 |
| a | 5.8271 ± 0.0003 Å |
| b | 7.4489 ± 0.0004 Å |
| c | 15.2068 ± 0.0009 Å |
| α | 79.745 ± 0.003° |
| β | 84.427 ± 0.003° |
| γ | 85.763 ± 0.003° |
| Cell volume | 645.36 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0727 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193921 (current) | 2017-03-05 | cif/ hkl/ Adding structures of 2020723, 2020724, 2020725 via cif-deposit CGI script. |
2020725.cif 2020725.hkl |
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Users of the data should acknowledge the original authors of the
structural data.