Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240696
Preview
| Coordinates | 7240696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N4 O3 |
|---|---|
| Calculated formula | C20 H24 N4 O3 |
| SMILES | O(C(=O)/N=C(/NC(=O)[C@@H](N(C)C)Cc1ccccc1)N)Cc1ccccc1 |
| Title of publication | Proline derived guanidine catalysts forge extensive H-bonded architectures: a solution and solid state study |
| Authors of publication | Al-Taie, Zahraa S.; Anetts, Simon R.; Christensen, Jeppe; Coles, Simon J.; Horton, Peter N.; Evans, Daniel M.; Jones, Leigh F.; de Kleijne, Frank F. J.; Ledbetter, Shaun M.; Mehdar, Yassin T. H.; Murphy, Patrick J.; Wilson, Jack A. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 38 |
| Pages of publication | 22397 - 22416 |
| a | 5.4173 ± 0.0001 Å |
| b | 13.9827 ± 0.0002 Å |
| c | 12.3897 ± 0.0002 Å |
| α | 90° |
| β | 91.254 ± 0.001° |
| γ | 90° |
| Cell volume | 938.28 ± 0.03 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258138 (current) | 2020-10-06 | cif/ Updating files of 7240683, 7240684, 7240685, 7240686, 7240687, 7240688, 7240689, 7240690, 7240691, 7240692, 7240693, 7240694, 7240695, 7240696, 7240697, 7240698, 7240699, 7240700, 7240701, 7240702, 7240703 Original log message: Adding full bibliography for 7240683--7240703.cif. |
7240696.cif |
| 253126 | 2020-06-12 | cif/ Adding structures of 7240683, 7240684, 7240685, 7240686, 7240687, 7240688, 7240689, 7240690, 7240691, 7240692, 7240693, 7240694, 7240695, 7240696, 7240697, 7240698, 7240699, 7240700, 7240701, 7240702, 7240703 via cif-deposit CGI script. |
7240696.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.