Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025509
Preview
Coordinates | 4025509.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H27 N3 O2 |
---|---|
Calculated formula | C34 H27 N3 O2 |
SMILES | O=C1N(C(=O)[C@@H]2[C@H]1c1n(cnc1CC2)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O=C1N(C(=O)[C@H]2[C@@H]1c1n(cnc1CC2)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 |
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 | 10.8387 ± 0.0007 Å |
b | 13.4389 ± 0.0006 Å |
c | 17.5331 ± 0.0009 Å |
α | 90° |
β | 101.608 ± 0.005° |
γ | 90° |
Cell volume | 2501.6 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0756 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.059 |
Weighted residual factors for all reflections included in the refinement | 0.0635 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.794 |
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/4025509.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.