Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218813
Preview
| Coordinates | 7218813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(3,5-Dimethyl-adamantan-1-yl)-4-methyl-benzenesulfonamide |
|---|---|
| Formula | C19 H27 N O2 S |
| Calculated formula | C19 H27 N O2 S |
| SMILES | S(=O)(=O)(NC12CC3C[C@@](C1)(C[C@@](C2)(C3)C)C)c1ccc(cc1)C |
| Title of publication | Adamantane derivatives of sulfonamide molecular crystals: structure, sublimation thermodynamic characteristics, molecular packing, and hydrogen bond networks |
| Authors of publication | Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Proshin, Alexey N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 753 |
| a | 10.8028 ± 0.0003 Å |
| b | 11.6083 ± 0.0003 Å |
| c | 14.0725 ± 0.0004 Å |
| α | 90° |
| β | 95.824 ± 0.003° |
| γ | 90° |
| Cell volume | 1755.61 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.18 K |
| Ambient diffraction temperature | 100.01 ± 0.18 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180519 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88. |
7218813.cif |
| 133152 | 2015-03-06 | cif/ Updating files of 7218810, 7218811, 7218812, 7218813, 7218814, 7218815 Original log message: Adding full bibliography for 7218810--7218815.cif. |
7218813.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 {}' |
7218813.cif |
| 127536 | 2014-11-20 | cif/ Adding structures of 7218810, 7218811, 7218812, 7218813, 7218814, 7218815 via cif-deposit CGI script. |
7218813.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.