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Information card for entry 1507507
Preview
| Coordinates | 1507507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | trans-4'-phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-3H- spiro[[2,1]benzoxaselenole-1λ4,1'-[1,2]-selenazetidine] |
|---|---|
| Formula | C25 H15 F12 N O Se |
| Calculated formula | C25 H15 F12 N O Se |
| SMILES | [Se]12(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)N(C(C1c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 |
| Title of publication | Synthesis, Crystal Structure, and Thermolysis of the First Tetracoordinate 1λ4,2-Selenazetidines: Aziridine Formation Reaction from a Four-Membered Heterocycle Bearing Highly Coordinate Selenium |
| Authors of publication | Kano, Naokazu; Daicho, Yuya; Nakanishi, Nobuhito; Kawashima, Takayuki |
| Journal of publication | Organic Letters |
| Year of publication | 2001 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 691 |
| a | 9.701 ± 0.0002 Å |
| b | 15.335 ± 0.0005 Å |
| c | 16.841 ± 0.0005 Å |
| α | 90° |
| β | 101.446 ± 0.002° |
| γ | 90° |
| Cell volume | 2455.52 ± 0.12 Å3 |
| Cell temperature | 150.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.154 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507507.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507507.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507507.cif |
| 54214 | 2012-04-24 | cif/ Adding structures of 1507507 via cif-deposit CGI script. |
1507507.cif |
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Users of the data should acknowledge the original authors of the
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