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Information card for entry 1513927
Preview
| Coordinates | 1513927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H21 Br N2 O10 |
|---|---|
| Calculated formula | C28 H21 Br N2 O10 |
| SMILES | Brc1cc2c(oc3[C@@H](OCc4ccccc4)CC[C@H](OC(=O)c4cc(cc(N(=O)=O)c4)N(=O)=O)c3c2=O)c(OC)c1.Brc1cc2c(oc3[C@H](OCc4ccccc4)CC[C@@H](OC(=O)c4cc(cc(N(=O)=O)c4)N(=O)=O)c3c2=O)c(OC)c1 |
| Title of publication | DMAP Promoted Tandem Addition Reactions Forming Substituted Tetrahydroxanthones. |
| Authors of publication | Castillo-Contreras, Emmanuel B; Dake, Gregory R. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1642 - 1645 |
| a | 8.043 ± 0.005 Å |
| b | 14.966 ± 0.005 Å |
| c | 21.126 ± 0.005 Å |
| α | 90° |
| β | 91.963 ± 0.005° |
| γ | 90° |
| Cell volume | 2541.5 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513927.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. |
1513927.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 {}' |
1513927.cif |
| 107892 | 2014-03-23 | cif/ Adding structures of 1513927, 1513928 via cif-deposit CGI script. |
1513927.cif |
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Users of the data should acknowledge the original authors of the
structural data.