Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7035994
Preview
| Coordinates | 7035994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H34 N O3 P S |
|---|---|
| Calculated formula | C25 H34 N O3 P S |
| SMILES | [P@@]12(=S)[C@@H]3[C@H]([C@@](C(=C1c1ncccc1)C)(C2)C)C(=O)O[C@H]3O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C |
| Title of publication | P-chiral 1-phosphanorbornenes: from asymmetric phospha-Diels-Alder reactions towards ligand design and functionalisation. |
| Authors of publication | Möller, Tobias; Wonneberger, Peter; Sárosi, Menyhárt B; Coburger, Peter; Hey-Hawkins, Evamarie |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1904 - 1917 |
| a | 12.0155 ± 0.0001 Å |
| b | 12.2658 ± 0.0001 Å |
| c | 16.7128 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2463.13 ± 0.04 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7035994.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. |
7035994.cif |
| 176066 | 2016-02-05 | cif/ Updating files of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 Original log message: Adding full bibliography for 7035986--7035994.cif. |
7035994.cif |
| 152648 | 2015-07-31 | cif/ Adding structures of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 via cif-deposit CGI script. |
7035994.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.