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Information card for entry 1507450
Preview
| Coordinates | 1507450.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | ((1R,3Z)-4,4,4-trifluoro-3-{[(2R)-2-(mthoxymethyl)pyrrolidin-1-yl]imino}-1- phenylbutyl)malonic acid dimethyl ester |
|---|---|
| Formula | C21 H27 F3 N2 O5 |
| Calculated formula | C21 H27 F3 N2 O5 |
| SMILES | O(C)C(=O)C(C(=O)OC)[C@H](c1ccccc1)C/C(=N\N1CCC[C@H]1COC)C(F)(F)F |
| Title of publication | Synthesis of Optically Active Trifluoromethylated Indolizidine Derivatives via Stereoselective Radical Cyclization |
| Authors of publication | Okano, Takashi; Fumoto, Masataka; Kusukawa, Takahiro; Fujita, Makoto |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 1571 |
| a | 12.229 ± 0.007 Å |
| b | 12.229 ± 0.007 Å |
| c | 15.675 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2344 ± 2 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507450.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. |
1507450.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507450.cif |
| 53975 | 2012-04-20 | cif/ Adding structures of 1507450, 1507451 via cif-deposit CGI script. |
1507450.cif |
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Users of the data should acknowledge the original authors of the
structural data.