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Information card for entry 2239590
Preview
| Coordinates | 2239590.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid |
|---|---|
| Formula | C17 H18 O3 |
| Calculated formula | C17 H18 O3 |
| SMILES | C=CCCCCOc1ccc2c(c1)ccc(c2)C(=O)O |
| Title of publication | 6-(Hex-5-enyloxy)naphthalene-2-carboxylic acid |
| Authors of publication | Rahman, Md. Lutfor; Srinivasa, H. T.; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o696 - o697 |
| a | 9.5018 ± 0.0002 Å |
| b | 14.8695 ± 0.0002 Å |
| c | 17.6757 ± 0.0003 Å |
| α | 113.638 ± 0.001° |
| β | 102.188 ± 0.001° |
| γ | 93.127 ± 0.001° |
| Cell volume | 2209.06 ± 0.07 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239590.cif |
| 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. |
2239590.cif |
| 114410 | 2014-05-24 | cif/ hkl/ Adding structures of 2239590 via cif-deposit CGI script. |
2239590.cif |
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Users of the data should acknowledge the original authors of the
structural data.