Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026961
Preview
| Coordinates | 4026961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O2 |
|---|---|
| Calculated formula | C16 H17 N3 O2 |
| SMILES | O=C1N(C(=O)C2C(NC=CC=2N1C)c1ccc(C)cc1)C |
| Title of publication | Microwave-Promoted Catalyst- and Solvent-Free Aza-Diels-Alder Reaction of Aldimines with 6-[2-(Dimethylamino)vinyl]-1,3-dimethyluracil |
| Authors of publication | Rupam Sarma; Manas M. Sarmah; Dipak Prajapati |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 2018 - 2023 |
| a | 9.677 ± 0.004 Å |
| b | 11.802 ± 0.004 Å |
| c | 12.736 ± 0.005 Å |
| α | 90° |
| β | 101.324 ± 0.005° |
| γ | 90° |
| Cell volume | 1426.2 ± 0.9 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 7.863 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4026961.cif |
| 81026 | 2013-04-13 | cif/ Adding structures of 4026961 via cif-deposit CGI script. |
4026961.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.