Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4021587
Preview
Coordinates | 4021587.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Paquette 1399 |
---|---|
Formula | C10 H9 Br2 N O2 S |
Calculated formula | C10 H9 Br2 N O2 S |
SMILES | [C@H]1([C@@H]([C@H]2c3ccccc3S(=O)(=O)N1C2)Br)Br.[C@@H]1([C@H]([C@@H]2c3ccccc3S(=O)(=O)N1C2)Br)Br |
Title of publication | Ring Contraction of Bridgehead Sultams by Photoinduced Di-π-methane Rearrangement |
Authors of publication | Robert D. Dura; Leo A. Paquette |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 2456 - 2459 |
a | 11.1336 ± 0.001 Å |
b | 8.6732 ± 0.001 Å |
c | 12.584 ± 0.001 Å |
α | 90° |
β | 111.078 ± 0.004° |
γ | 90° |
Cell volume | 1133.86 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0426 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.0816 |
Weighted residual factors for all reflections included in the refinement | 0.0857 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.168 |
Diffraction radiation probe | x-ray |
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/4021587.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.