Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028925
Preview
| Coordinates | 4028925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O S |
|---|---|
| Calculated formula | C16 H17 N3 O S |
| SMILES | S(C(c1c(N)ncc(c1)C#N)c1ccc(OC)cc1)CC |
| Title of publication | Temperature-Controlled Synthesis of Substituted Pyridine Derivatives via the [5C + 1N] Annulation of 1,1-Bisalkylthio-1,4-pentanedienes and Ammonium Acetate |
| Authors of publication | Hu, Jianglei; Zhang, Qian; Yuan, Hongjuan; Liu, Qun |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Journal issue | 20 |
| Pages of publication | 8132 |
| a | 10.597 ± 0.002 Å |
| b | 12.793 ± 0.003 Å |
| c | 13.519 ± 0.003 Å |
| α | 63.73 ± 0.03° |
| β | 80.57 ± 0.03° |
| γ | 77.57 ± 0.03° |
| Cell volume | 1600 ± 0.7 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 | 0.1371 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4023782 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
4028925.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028925.cif |
| 170212 | 2015-11-09 | cif/4: Fixing some Z values and formulae. |
4028925.cif |
| 99136 | 2014-01-30 | cif/ Adding structures of 4028925 via cif-deposit CGI script. |
4028925.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.