Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529280
Preview
| Coordinates | 1529280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 N |
|---|---|
| Calculated formula | C17 H13 N |
| SMILES | c12c3c(C(=C4CCN=C4)c2cccc1)cccc3 |
| Title of publication | Direct β-C(sp(3))-H Functionalization of Aliphatic Amines to α,β-Unsaturated Imines, Aldehydes, and Chromenes. |
| Authors of publication | Mandal, Sumana; Mahato, Sujit; Jana, Chandan K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3762 - 3765 |
| a | 8.8383 ± 0.0014 Å |
| b | 21.101 ± 0.002 Å |
| c | 6.6024 ± 0.0008 Å |
| α | 90° |
| β | 91.311 ± 0.011° |
| γ | 90° |
| Cell volume | 1231 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1363 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529280.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529280.cif |
| 154769 | 2015-09-06 | cif/ Updating files of 1529280 Original log message: Adding full bibliography for 1529280.cif. |
1529280.cif |
| 152495 | 2015-07-24 | cif/ Adding structures of 1529280 via cif-deposit CGI script. |
1529280.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.