Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020699
Preview
| Coordinates | 2020699.cif |
|---|---|
| Structure factors | 2020699.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-[(3,4-Dimethoxyphenyl)carbamothioyl]benzamide |
|---|---|
| Formula | C16 H16 N2 O3 S |
| Calculated formula | C16 H16 N2 O3 S |
| SMILES | S=C(NC(=O)c1ccccc1)Nc1cc(c(cc1)OC)OC |
| Title of publication | Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea |
| Authors of publication | Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław; Becker, Barbara |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 52 - 56 |
| a | 6.545 ± 0.0004 Å |
| b | 9.3526 ± 0.0006 Å |
| c | 12.782 ± 0.0008 Å |
| α | 94.047 ± 0.005° |
| β | 93.143 ± 0.005° |
| γ | 95.735 ± 0.005° |
| Cell volume | 775.05 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.1693 |
| Weighted residual factors for all reflections included in the refinement | 0.2094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191420 (current) | 2017-02-04 | cif/ Updating files of 2020699, 2020700 Original log message: Adding full bibliography for 2020699--2020700.cif. |
2020699.cif 2020699.hkl |
| 189131 | 2016-12-15 | cif/ hkl/ Adding structures of 2020699, 2020700 via cif-deposit CGI script. |
2020699.cif 2020699.hkl |
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.