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Information card for entry 1503959
Preview
| Coordinates | 1503959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H30 F6 N2 O3 |
|---|---|
| Calculated formula | C31 H30 F6 N2 O3 |
| SMILES | N1([C@@](CO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C)(CN(C(C)(C)C)C1=O)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Cu(I)-catalyzed diamination of disubstituted terminal olefins: an approach to potent NK1 antagonist. |
| Authors of publication | Wen, Yuehong; Zhao, Baoguo; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2365 - 2368 |
| a | 9.5388 ± 0.0006 Å |
| b | 14.56 ± 0.001 Å |
| c | 10.9484 ± 0.0007 Å |
| α | 90° |
| β | 109.057 ± 0.004° |
| γ | 90° |
| Cell volume | 1437.23 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1293 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1503959.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1503959.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503959.cif |
| 39217 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503959 via cif-deposit CGI script. |
1503959.cif |
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Users of the data should acknowledge the original authors of the
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