Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513928
Preview
| Coordinates | 1513928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H22 N2 O10 |
|---|---|
| Calculated formula | C30 H22 N2 O10 |
| SMILES | O=C1c2cc(C#C)cc(OC)c2OC2[C@H](OCc3ccccc3)CC[C@@H](OC(=O)c3cc(N(=O)=O)cc(N(=O)=O)c3)C1=2.O=C1c2cc(C#C)cc(OC)c2OC2[C@@H](OCc3ccccc3)CC[C@H](OC(=O)c3cc(N(=O)=O)cc(N(=O)=O)c3)C1=2 |
| 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 | 8.395 ± 0.005 Å |
| b | 14.767 ± 0.005 Å |
| c | 20.845 ± 0.005 Å |
| α | 90° |
| β | 92.298 ± 0.005° |
| γ | 90° |
| Cell volume | 2582.1 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0607 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
1513928.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 {}' |
1513928.cif |
| 107892 | 2014-03-23 | cif/ Adding structures of 1513927, 1513928 via cif-deposit CGI script. |
1513928.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.