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Information card for entry 4025989
Preview
| Coordinates | 4025989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H30 F3 N3 Ni O3 |
|---|---|
| Calculated formula | C31 H30 F3 N3 Ni O3 |
| SMILES | [Ni]123N(C(=O)[C@H]4[N]2(CCC4)Cc2ccccc2)c2ccccc2C(=[N]3[C@H](C(=O)O1)CCCC(F)(F)F)c1ccccc1 |
| Title of publication | Asymmetric Synthesis of Sterically and Electronically Demanding Linear ω-Trifluoromethyl Containing Amino Acids via Alkylation of Chiral Equivalents of Nucleophilic Glycine and Alanine |
| Authors of publication | Jiang Wang; Daizong Lin; Shengbin Zhou; Xiao Ding; Vadim A. Soloshonok; Hong Liu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 684 - 687 |
| a | 11.393 ± 0.002 Å |
| b | 22.375 ± 0.004 Å |
| c | 11.623 ± 0.002 Å |
| α | 90° |
| β | 103.254 ± 0.003° |
| γ | 90° |
| Cell volume | 2884 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302841 (current) | 2025-10-09 | Fixing Z values and formulae |
4025989.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025989.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025989.cif |
| 37398 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025989 via cif-deposit CGI script. |
4025989.cif |
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Users of the data should acknowledge the original authors of the
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