Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503358
Preview
Coordinates | 1503358.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H22 Br N3 O |
---|---|
Calculated formula | C25 H22 Br N3 O |
SMILES | C1(=N[C@]2([C@@H](C1)CC/C2=N\OCc1ccccc1)c1ncccc1)c1ccc(Br)cc1.C1(=N[C@@]2([C@H](C1)CC/C2=N\OCc1ccccc1)c1ncccc1)c1ccc(Br)cc1 |
Title of publication | Cyclopenta[b]pyrroles from triazines: synthetic and mechanistic studies. |
Authors of publication | Ye, Long; Haddadin, Makhluf J.; Lodewyk, Michael W.; Ferreira, Andrew J.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J. |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 1 |
Pages of publication | 164 - 167 |
a | 12.4251 ± 0.0013 Å |
b | 8.0536 ± 0.0009 Å |
c | 41.671 ± 0.005 Å |
α | 90° |
β | 93.5629 ± 0.0016° |
γ | 90° |
Cell volume | 4161.8 ± 0.8 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 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 | 0.0378 |
Residual factor for significantly intense reflections | 0.0295 |
Weighted residual factors for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections included in the refinement | 0.0655 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
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/1503358.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.