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Information card for entry 2237946
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| Coordinates | 2237946.cif |
|---|---|
| Structure factors | 2237946.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-[(2-chloroquinolin-3-yl)(hydroxy)methyl]acrylate |
|---|---|
| Formula | C14 H12 Cl N O3 |
| Calculated formula | C14 H12 Cl N O3 |
| SMILES | COC(=O)C(=C)C(c1cc2ccccc2nc1Cl)O |
| Title of publication | Methyl 2-[(2-chloroquinolin-3-yl)(hydroxy)methyl]acrylate |
| Authors of publication | Anuradha, T.; Srinivasan, J.; Seshadri, P. R.; Bakthadoss, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o990 |
| a | 9.2614 ± 0.0004 Å |
| b | 11.0309 ± 0.0004 Å |
| c | 13.8161 ± 0.0006 Å |
| α | 102.557 ± 0.002° |
| β | 100.646 ± 0.002° |
| γ | 103.704 ± 0.002° |
| Cell volume | 1296.29 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 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 2/23/79. |
2237946.cif 2237946.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. |
2237946.cif 2237946.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237946.cif 2237946.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237946.cif 2237946.hkl |
| 86634 | 2013-07-11 | cif/ Adding structures of 2237946 via cif-deposit CGI script. |
2237946.cif |
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Users of the data should acknowledge the original authors of the
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