Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507730
Preview
| Coordinates | 1507730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H29 N3 O2 S |
|---|---|
| Calculated formula | C33 H29 N3 O2 S |
| SMILES | S(=O)(=O)(N(c1nn2c(c1c1ccccc1)c1ccccc1cc2c1ccccc1)CCC)c1ccc(cc1)C |
| Title of publication | Silver Triflate and Palladium Acetate Co-catalyzed Reaction of N'-(2-Alkynylbenzylidene)hydrazide with N-Allyl Ynamide. |
| Authors of publication | Huang, Ping; Chen, Zhiyuan; Yang, Qin; Peng, Yiyuan |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2790 - 2793 |
| a | 9.873 ± 0.004 Å |
| b | 19.441 ± 0.008 Å |
| c | 15.21 ± 0.006 Å |
| α | 90° |
| β | 98.172 ± 0.005° |
| γ | 90° |
| Cell volume | 2890 ± 2 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 | 0.0763 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1682 |
| Weighted residual factors for all reflections included in the refinement | 0.1827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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.