Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514209
Preview
| Coordinates | 1514209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H33 N3 O9 S2 |
|---|---|
| Calculated formula | C28 H33 N3 O9 S2 |
| SMILES | S(=O)(=O)(N[C@@H]1CC[C@@H](N(S(=O)(=O)c2ccc(C)cc2)C1)[C@@H](OC(=O)C)c1ccccc1)c1ccc(N(=O)=O)cc1.OC |
| Title of publication | N-Bromosuccinimide-Induced Aminocyclization-Aziridine Ring-Expansion Cascade: An Asymmetric and Highly Stereoselective Approach toward the Synthesis of Azepane. |
| Authors of publication | Zhou, Jing; Yeung, Ying-Yeung |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 8 |
| Pages of publication | 2134 - 2137 |
| a | 29.758 ± 0.003 Å |
| b | 6.786 ± 0.0007 Å |
| c | 16.7258 ± 0.0018 Å |
| α | 90° |
| β | 117.029 ± 0.003° |
| γ | 90° |
| Cell volume | 3008.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0826 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1514209.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 {}' |
1514209.cif |
| 110621 | 2014-04-19 | cif/ Updating files of 1514209 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514209.cif. |
1514209.cif |
| 108713 | 2014-04-02 | cif/ Adding structures of 1514209 via cif-deposit CGI script. |
1514209.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.