Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026433
Preview
Coordinates | 4026433.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H18 Br2 N2 O |
---|---|
Calculated formula | C28 H18 Br2 N2 O |
SMILES | Brc1c2[C@@H]3N4C(=N[C@]3(c3c(Br)cccc3)Cc2ccc1)c1c(Oc2c4cccc2)cccc1.Brc1c2[C@H]3N4C(=N[C@@]3(c3c(Br)cccc3)Cc2ccc1)c1c(Oc2c4cccc2)cccc1 |
Title of publication | An Aza Cyclopropylcarbinyl-Homoallyl Radical Rearrangement-Radical Cyclization Cascade. Synthesis of Dibenzoimidazoazepine and Oxazepine Derivatives |
Authors of publication | Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Helen Stoeckli-Evans |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 5384 - 5391 |
a | 13.3684 ± 0.0006 Å |
b | 15.8505 ± 0.0008 Å |
c | 32.327 ± 0.0019 Å |
α | 90° |
β | 90.052 ± 0.004° |
γ | 90° |
Cell volume | 6850 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1701 |
Residual factor for significantly intense reflections | 0.0804 |
Weighted residual factors for significantly intense reflections | 0.1647 |
Weighted residual factors for all reflections included in the refinement | 0.2016 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
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/4026433.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.