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Information card for entry 2237378
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| Coordinates | 2237378.cif |
|---|---|
| Structure factors | 2237378.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Cyclopropyl-2-(2-fluorophenyl)-5-(4-fluorophenyl)-3-phenylpentane-1,5-dione |
|---|---|
| Formula | C26 H22 F2 O2 |
| Calculated formula | C26 H22 F2 O2 |
| SMILES | C1CC1C(=O)[C@H](c1ccccc1F)[C@H](c1ccccc1)CC(=O)c1ccc(cc1)F.C1CC1C(=O)[C@@H](c1ccccc1F)[C@@H](c1ccccc1)CC(=O)c1ccc(cc1)F |
| Title of publication | 1-Cyclopropyl-2-(2-fluorophenyl)-5-(4-fluorophenyl)-3-phenylpentane-1,5-dione |
| Authors of publication | Srinivasan, Thothadri; Senthilkumar, Govindaraj; Manikandan, Haridoss; Gopalakrishanan, Mannathusamy; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o215 |
| a | 38.9453 ± 0.0014 Å |
| b | 5.7769 ± 0.0002 Å |
| c | 18.3045 ± 0.0007 Å |
| α | 90° |
| β | 95.334 ± 0.002° |
| γ | 90° |
| Cell volume | 4100.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0768 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237378.cif 2237378.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. |
2237378.cif 2237378.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. | 2237378.cif 2237378.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237378.cif 2237378.hkl |
| 75396 | 2013-03-09 | cif/ Adding structures of 2237378 via cif-deposit CGI script. |
2237378.cif |
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Users of the data should acknowledge the original authors of the
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