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Information card for entry 2241141
Preview
| Coordinates | 2241141.cif |
|---|---|
| Structure factors | 2241141.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Chlorobenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one |
|---|---|
| Formula | C17 H13 Cl O |
| Calculated formula | C17 H13 Cl O |
| SMILES | Clc1ccc(/C=C2/C(=O)c3ccccc3CC2)cc1 |
| Title of publication | Crystal structure of (<i>E</i>)-2-(4-chlorobenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one: a second monoclinic polymorph |
| Authors of publication | Haroon, Muhammad; Akhtar, Tashfeen; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o741 - o742 |
| a | 13.3791 ± 0.0008 Å |
| b | 14.9352 ± 0.001 Å |
| c | 6.7849 ± 0.0003 Å |
| α | 90° |
| β | 93.968 ± 0.003° |
| γ | 90° |
| Cell volume | 1352.51 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0827 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.17 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241141.cif 2241141.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241141.cif 2241141.hkl |
| 158390 | 2015-09-26 | cif/ hkl/ Adding structures of 2241141 via cif-deposit CGI script. |
2241141.cif 2241141.hkl |
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Users of the data should acknowledge the original authors of the
structural data.