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Information card for entry 1502123
Preview
| Coordinates | 1502123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H26 Cl2 N O6 P |
|---|---|
| Calculated formula | C33 H26 Cl2 N O6 P |
| SMILES | C1(=O)C(C(=C(c2ccc(cc2)N(=O)=O)O1)/C=C/C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl |
| Title of publication | Three-component and nonclassical reaction of phosphines with enynes and aldehydes: formation of γ-lactones featuring α-phosphorus ylides. |
| Authors of publication | Deng, Jie-Cheng; Chuang, Shih-Ching |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2248 - 2251 |
| a | 10.5159 ± 0.0007 Å |
| b | 12.1257 ± 0.0008 Å |
| c | 12.5652 ± 0.0008 Å |
| α | 86.115 ± 0.001° |
| β | 75.775 ± 0.001° |
| γ | 74.108 ± 0.001° |
| Cell volume | 1493.73 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1502123.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 {}' |
1502123.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502123.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502123.cif |
| 35441 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502123 via cif-deposit CGI script. |
1502123.cif |
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Users of the data should acknowledge the original authors of the
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