Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025512
Preview
Coordinates | 4025512.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H54 N4 O6 Si |
---|---|
Calculated formula | C52 H54 N4 O6 Si |
SMILES | [Si](OC[C@H]1Cc2n(cnc2[C@@]2([C@H]1C(=O)N(C2=O)c1ccccc1)[C@H]1C(=O)N(C(=O)C1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C.OC.[Si](OC[C@@H]1Cc2n(cnc2[C@]2([C@@H]1C(=O)N(C2=O)c1ccccc1)[C@@H]1C(=O)N(C(=O)C1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C)(C)C(C)(C)C.OC |
Title of publication | Thermal 1,3-Trityl Migrations in Diels-Alder Domino Reactions of 1-Trityl-4-vinyl-1H-imidazoles |
Authors of publication | Lynsey J. Cotterill; Ross W. Harrington; William Clegg; Michael J. Hall |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 4604 - 4607 |
a | 10.3512 ± 0.0005 Å |
b | 13.8355 ± 0.0006 Å |
c | 32.124 ± 0.0016 Å |
α | 90° |
β | 97.07 ± 0.004° |
γ | 90° |
Cell volume | 4565.6 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0796 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.1165 |
Weighted residual factors for all reflections included in the refinement | 0.1228 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025512.html
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.