Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151893
Preview
| Coordinates | 7151893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C25 H31 Br O3 |
|---|---|
| Calculated formula | C25 H31 Br O3 |
| SMILES | Brc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]4[C@H]5CCC(=O)C[C@H]5CC[C@H]4[C@@H]3CC2)cc1 |
| Title of publication | The use of symmetry in enantioselective synthesis: Four pairs of chrysene enantiomers prepared from 19-nortestosterone |
| Authors of publication | Stastna, Eva; Rath, Nigam P.; Covey, Douglas F. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 4685 |
| a | 10.3869 ± 0.0006 Å |
| b | 13.1736 ± 0.0007 Å |
| c | 15.8519 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2169.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0236 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.05 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151893.cif |
| 180304 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151893.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 {}' |
7151893.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151893.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151893.cif |
| 21441 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151893 via cif-deposit CGI script. |
7151893.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.