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Information card for entry 1504331
Preview
| Coordinates | 1504331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 F3 N O2 |
|---|---|
| Calculated formula | C19 H26 F3 N O2 |
| SMILES | N(C(=O)[C@]1(OCCC[C@H](C1)CCCC)C(F)(F)F)Cc1ccccc1.N(C(=O)[C@@]1(OCCC[C@@H](C1)CCCC)C(F)(F)F)Cc1ccccc1 |
| Title of publication | Diverging Rh(I)-Catalyzed Carbocylization Strategy to Prepare a Library of Unique Cyclic Ethers |
| Authors of publication | Mao, Shuli; Probst, Donald; Werner, Stefan; Chen, Jianzhong; Xie, Xiangqun; Brummond, Kay M. |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 235 |
| a | 8.2115 ± 0.0007 Å |
| b | 24.22 ± 0.002 Å |
| c | 10.234 ± 0.0009 Å |
| α | 90° |
| β | 109.503 ± 0.002° |
| γ | 90° |
| Cell volume | 1918.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1692 |
| Weighted residual factors for all reflections included in the refinement | 0.183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.357 |
| Diffraction radiation wavelength | 0.71073 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. |
1504331.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504331.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504331.cif |
| 41293 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504331 via cif-deposit CGI script. |
1504331.cif |
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Users of the data should acknowledge the original authors of the
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