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Information card for entry 2237988
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| Coordinates | 2237988.cif |
|---|---|
| Structure factors | 2237988.hkl |
| Original IUCr paper | HTML |
| Common name | 2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate |
|---|---|
| Chemical name | 2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate |
| Formula | C19 H13 Br O3 |
| Calculated formula | C19 H13 Br O3 |
| SMILES | Brc1ccc(cc1)C(=O)COC(=O)c1cccc2c1cccc2 |
| Title of publication | 2-(4-Bromophenyl)-2-oxoethyl naphthalene-1-carboxylate |
| Authors of publication | Garudachari, Bhadrachari; Isloor, Arun M.; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o649 |
| a | 5.2888 ± 0.0002 Å |
| b | 14.9139 ± 0.0006 Å |
| c | 20.0275 ± 0.0008 Å |
| α | 90° |
| β | 100.867 ± 0.002° |
| γ | 90° |
| Cell volume | 1551.37 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2237988.cif 2237988.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. |
2237988.cif 2237988.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. |
2237988.cif 2237988.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237988.cif 2237988.hkl |
| 86686 | 2013-07-11 | cif/ Adding structures of 2237988 via cif-deposit CGI script. |
2237988.cif |
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Users of the data should acknowledge the original authors of the
structural data.