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Information card for entry 2239124
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| Coordinates | 2239124.cif |
|---|---|
| Structure factors | 2239124.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Isopropyl-5-methylcyclohexyl quinoline-2-carboxylate |
|---|---|
| Formula | C20 H25 N O2 |
| Calculated formula | C20 H25 N O2 |
| SMILES | C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccc2c(n1)cccc2)C(C)C |
| Title of publication | 2-Isopropyl-5-methylcyclohexyl quinoline-2-carboxylate |
| Authors of publication | Fazal, E.; Jasinski, Jerry P.; Anderson, Brian J.; Sudha, B. S.; Nagarajan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o35 - o36 |
| a | 9.31412 ± 0.00017 Å |
| b | 11.9669 ± 0.0002 Å |
| c | 15.4894 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1726.47 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239124.cif 2239124.hkl |
| 181310 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/91. |
2239124.cif 2239124.hkl |
| 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. |
2239124.cif 2239124.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239124.cif 2239124.hkl |
| 105013 | 2014-03-11 | cif/ hkl/ Adding structures of 2239124 via cif-deposit CGI script. |
2239124.cif 2239124.hkl |
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Users of the data should acknowledge the original authors of the
structural data.