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Information card for entry 2238912
Preview
| Coordinates | 2238912.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,4-Dimethylphenyl quinoline-2-carboxylate |
|---|---|
| Formula | C18 H15 N O2 |
| Calculated formula | C18 H15 N O2 |
| SMILES | O=C(c1ccc2c(n1)cccc2)Oc1ccc(c(c1)C)C |
| Title of publication | 3,4-Dimethylphenyl quinoline-2-carboxylate |
| Authors of publication | Fazal, E.; Kaur, Manpreet; Sudha, B. S.; Nagarajan, S.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1853 - o1854 |
| a | 6.19172 ± 0.00017 Å |
| b | 15.4196 ± 0.0004 Å |
| c | 14.6585 ± 0.0004 Å |
| α | 90° |
| β | 90.761 ± 0.003° |
| γ | 90° |
| Cell volume | 1399.38 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238912.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. |
2238912.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238912.cif |
| 92312 | 2014-01-12 | cif/ Adding structures of 2238912 via cif-deposit CGI script. |
2238912.cif |
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Users of the data should acknowledge the original authors of the
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