Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1568413
Preview
| Coordinates | 1568413.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(4-nitrobenzyl)-4-(perfluorophenyl)isochromane |
|---|---|
| Formula | C22 H14 F5 N O3 |
| Calculated formula | C22 H14 F5 N O3 |
| Title of publication | Synthesis of functionalised isochromans: epoxides as aldehyde surrogates in hexafluoroisopropanol |
| Authors of publication | Muller, Cyprien; Horký, Filip; Vayer, Marie; Golushko, Andrei; Lebœuf, David; Moran, Joseph |
| Journal of publication | Chemical Science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2983 - 2989 |
| a | 41.4191 ± 0.0017 Å |
| b | 6.5104 ± 0.0003 Å |
| c | 14.0699 ± 0.0006 Å |
| α | 90° |
| β | 98.7 ± 0.003° |
| γ | 90° |
| Cell volume | 3750.4 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1074 |
| Residual factor for significantly intense reflections | 0.0826 |
| Weighted residual factors for significantly intense reflections | 0.2203 |
| Weighted residual factors for all reflections included in the refinement | 0.243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282621 (current) | 2023-04-13 | cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%|%"' -NB | codid2file | xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%|%"' -NB | codid2file | xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} | sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10 |
1568413.cif |
| 282294 | 2023-04-04 | cif/ Updating files of 1568413, 1568414, 1568415, 1568416 Original log message: Adding full bibliography for 1568413--1568416.cif. |
1568413.cif |
| 280952 | 2023-02-20 | cif/ Adding structures of 1568413, 1568414, 1568415, 1568416 via cif-deposit CGI script. |
1568413.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.