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Information card for entry 2237193
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| Coordinates | 2237193.cif |
|---|---|
| Structure factors | 2237193.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8- hexahydroquinoline-3-carbonitrile |
|---|---|
| Formula | C19 H18 F3 N3 O |
| Calculated formula | C19 H18 F3 N3 O |
| SMILES | N#CC1=C(N)NC2=C(C1c1cccc(c1)C(F)(F)F)C(=O)CC(C2)(C)C |
| Title of publication | 2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile |
| Authors of publication | Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Patil, D. R.; Mulik, A. G.; Deshmukh, Madhukar B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o105 |
| a | 24.2434 ± 0.0006 Å |
| b | 9.603 ± 0.0002 Å |
| c | 15.2426 ± 0.0004 Å |
| α | 90° |
| β | 93.96 ± 0.002° |
| γ | 90° |
| Cell volume | 3540.15 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237193.cif 2237193.hkl |
| 181293 | 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 2/23/71. |
2237193.cif 2237193.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. |
2237193.cif 2237193.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237193.cif 2237193.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. | 2237193.cif 2237193.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237193.cif 2237193.hkl |
| 73414 | 2013-02-20 | cif/ Adding structures of 2237193 via cif-deposit CGI script. |
2237193.cif |
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Users of the data should acknowledge the original authors of the
structural data.