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Information card for entry 2231616
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| Coordinates | 2231616.cif |
|---|---|
| Structure factors | 2231616.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-{1-[2-(2-Chlorophenyl)hydrazinylidene]-2,2,2-trifluoroethyl}- 7-diethylamino-2<i>H</i>-chromen-2-one |
|---|---|
| Formula | C21 H19 Cl F3 N3 O2 |
| Calculated formula | C21 H19 Cl F3 N3 O2 |
| SMILES | c1(ccc2cc(c(=O)oc2c1)C(=N\Nc1c(cccc1)Cl)/C(F)(F)F)N(CC)CC |
| Title of publication | 3-{1-[2-(2-Chlorophenyl)hydrazinylidene]-2,2,2-trifluoroethyl}-7-diethylamino-2<i>H</i>-chromen-2-one |
| Authors of publication | Chen, Hao; Cai, Li; Yu, Chaochao; Li, Hongqi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2344 |
| a | 7.94 ± 0.006 Å |
| b | 12.602 ± 0.009 Å |
| c | 20.233 ± 0.015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2025 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231616.cif 2231616.hkl |
| 181238 | 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 2/23/16. |
2231616.cif 2231616.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. |
2231616.cif 2231616.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231616.cif 2231616.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. | 2231616.cif 2231616.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231616.cif 2231616.hkl |
| 27746 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231616 via cif-deposit CGI script. |
2231616.cif |
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Users of the data should acknowledge the original authors of the
structural data.