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Information card for entry 2019631
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| Coordinates | 2019631.cif |
|---|---|
| Structure factors | 2019631.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C21 H24 Br N O3 |
| Calculated formula | C21 H24 Br N O3 |
| SMILES | Brc1c(C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C(=O)OCC)cccc1 |
| Title of publication | The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives |
| Authors of publication | Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 14.5012 ± 0.0018 Å |
| b | 18.299 ± 0.002 Å |
| c | 15.1952 ± 0.0019 Å |
| α | 90° |
| β | 107.526 ± 0.0015° |
| γ | 90° |
| Cell volume | 3845 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.4 K |
| Number of distinct elements | 5 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019631.cif 2019631.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019631.cif 2019631.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019631.cif 2019631.hkl |
| 120970 | 2014-07-31 | cif/ hkl/ Adding structures of 2019629, 2019630, 2019631 via cif-deposit CGI script. |
2019631.cif 2019631.hkl |
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