Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547834
Preview
| Coordinates | 1547834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H29 N O5 S |
|---|---|
| Calculated formula | C24 H29 N O5 S |
| SMILES | S(=O)(=O)(N1[C@@H]2[C@@H](Oc3ccccc3[C@H]1CC(=O)OCC)CCCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2[C@H](Oc3ccccc3[C@@H]1CC(=O)OCC)CCCC2)c1ccc(cc1)C |
| Title of publication | Synthesis of Benzo[1,4]heterocycles using Palladium Catalyzed Heck Reaction to Vinylogous Carbonates/Carbamates: Unexpected Formation of Indoles via Carbopalladation Intercepted by Nucleopalladation. |
| Authors of publication | Gharpure, Santosh J.; Anuradha, Dandela |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6136 - 6139 |
| a | 11.5447 ± 0.0007 Å |
| b | 17.0612 ± 0.0009 Å |
| c | 12.493 ± 0.0008 Å |
| α | 90° |
| β | 113.393 ± 0.007° |
| γ | 90° |
| Cell volume | 2258.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0749 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547834.cif |
| 204889 | 2018-01-06 | cif/ Updating files of 1547825, 1547826, 1547827, 1547828, 1547829, 1547830, 1547831, 1547832, 1547833, 1547834 Original log message: Adding full bibliography for 1547825--1547834.cif. |
1547834.cif |
| 202432 | 2017-10-31 | cif/ Adding structures of 1547834 via cif-deposit CGI script. |
1547834.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.