Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506569
Preview
| Coordinates | 1506569.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H23 N O5 |
|---|---|
| Calculated formula | C18 H23 N O5 |
| SMILES | [C@@H]1(CCC[C@@]21O[C@H](CCC2)C)COC(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Reductive spiroannulation of nitriles with secondary electrophiles. |
| Authors of publication | Morin, Matthew D.; Rychnovsky, Scott D. |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 2051 - 2053 |
| a | 6.8517 ± 0.0011 Å |
| b | 39.307 ± 0.007 Å |
| c | 7.0654 ± 0.0011 Å |
| α | 90° |
| β | 115.035 ± 0.003° |
| γ | 90° |
| Cell volume | 1724.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1711 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
1506569.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 {}' |
1506569.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506569.cif |
| 50412 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506569, 1506570 via cif-deposit CGI script. |
1506569.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.