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Information card for entry 2231995
Preview
| Coordinates | 2231995.cif |
|---|---|
| Structure factors | 2231995.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Amino-4-hydroxy-4-trifluoromethyl-3,4-dihydroquinolin-2(1<i>H</i>)-one |
|---|---|
| Formula | C10 H9 F3 N2 O2 |
| Calculated formula | C10 H9 F3 N2 O2 |
| SMILES | C(C1(c2ccc(cc2NC(=O)C1)N)O)(F)(F)F |
| Title of publication | 7-Amino-4-hydroxy-4-trifluoromethyl-3,4-dihydroquinolin-2(1<i>H</i>)-one |
| Authors of publication | Qin, Yuan; Xi, Haitao; Chen, Liang; Sun, Xiaoqiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2616 |
| a | 8.677 ± 0.0009 Å |
| b | 10.0816 ± 0.0011 Å |
| c | 11.6293 ± 0.0012 Å |
| α | 90° |
| β | 95.747 ± 0.002° |
| γ | 90° |
| Cell volume | 1012.2 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181241 (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 2/23/19. |
2231995.cif 2231995.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. |
2231995.cif 2231995.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231995.cif 2231995.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231995.cif 2231995.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231995.cif 2231995.hkl |
| 29283 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231995 via cif-deposit CGI script. |
2231995.cif |
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