Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079675
Preview
| Coordinates | 4079675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H22 F3 N O3 S |
|---|---|
| Calculated formula | C16 H22 F3 N O3 S |
| SMILES | [NH2+]1C(Cc2c(cccc2)C(=C)C1(C)C)(C)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Insertion of Allenes into the Pd–C Bond of Ortho-Palladated Primary Arylamines of Biological Relevance: Phenethylamine, Phentermine, (l)-Phenylalanine Methyl Ester, and (l)-Tryptophan Methyl Ester. Synthesis of Tetrahydro-3-benzazepines and Their Salts |
| Authors of publication | García-López, José-Antonio; Saura-Llamas, Isabel; McGrady, John E.; Bautista, Delia; Vicente, José |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 23 |
| Pages of publication | 8333 |
| a | 8.8614 ± 0.0007 Å |
| b | 8.8975 ± 0.0007 Å |
| c | 11.555 ± 0.0008 Å |
| α | 106.489 ± 0.002° |
| β | 90.801 ± 0.002° |
| γ | 102.59 ± 0.002° |
| Cell volume | 849.77 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4079675.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4079675.cif |
| 178685 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/96. |
4079675.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079675.cif |
| 72521 | 2013-01-21 | cif/ Adding structures of 4079674, 4079675, 4079676, 4079677, 4079678, 4079679 via cif-deposit CGI script. |
4079675.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.