Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7115413
Preview
| Coordinates | 7115413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 Br2 N2 |
|---|---|
| Calculated formula | C17 H16 Br2 N2 |
| SMILES | Brc1cc(cc2CN3c4c(Br)cc(cc4CN(c12)C3)C)C |
| Title of publication | Synthesis of enantiomerically pure Troger's base derivatives via chiral disulfoxides |
| Authors of publication | Pavol Ondrisek; Rino Schwenk; Jan Cvengros |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 9168 |
| a | 7.6662 ± 0.0011 Å |
| b | 8.3832 ± 0.0012 Å |
| c | 12.0468 ± 0.0017 Å |
| α | 90° |
| β | 96.193 ± 0.002° |
| γ | 90° |
| Cell volume | 769.7 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115413.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7115413.cif |
| 180268 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/54. |
7115413.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 {}' |
7115413.cif |
| 124937 | 2014-10-06 | cif/ Adding structures of 7115411, 7115412, 7115413 via cif-deposit CGI script. |
7115413.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.