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Information card for entry 1508355
Preview
| Coordinates | 1508355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Br N2 O5 |
|---|---|
| Calculated formula | C16 H17 Br N2 O5 |
| SMILES | Brc1ccc2N(C(=O)[C@@](c2c1)([C@H](N(=O)=O)CC)C(=C)C(=O)OC)C |
| Title of publication | Asymmetric allylic alkylation of isatin-derived morita-baylis-hillman carbonates with nitroalkanes. |
| Authors of publication | Chen, Guo-Ying; Zhong, Fangrui; Lu, Yixin |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 3955 - 3957 |
| a | 7.9316 ± 0.0005 Å |
| b | 11.5927 ± 0.0007 Å |
| c | 19.0616 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1752.69 ± 0.19 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| 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. |
1508355.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. |
1508355.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 {}' |
1508355.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508355.cif |
| 66336 | 2012-09-09 | cif/ Adding structures of 1508355 via cif-deposit CGI script. |
1508355.cif |
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Users of the data should acknowledge the original authors of the
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