Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543002
Preview
Coordinates | 1543002.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H23 Br O4 S |
---|---|
Calculated formula | C25 H23 Br O4 S |
SMILES | Br/C=C(\CC(S(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(OC)cc1)c1ccccc1 |
Title of publication | Synthesis of 1-Aryltetralins and 1-Arylnaphthalenes via (4 + 2) Annulation of β-Ketosulfones with Styryl Bromides. |
Authors of publication | Chang, Meng-Yang; Cheng, Yu-Chieh |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 7 |
Pages of publication | 1682 - 1685 |
a | 8.5565 ± 0.0007 Å |
b | 10.4912 ± 0.0009 Å |
c | 13.4305 ± 0.0012 Å |
α | 103.093 ± 0.002° |
β | 97.701 ± 0.002° |
γ | 100.077 ± 0.002° |
Cell volume | 1137.06 ± 0.17 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1012 |
Residual factor for significantly intense reflections | 0.0646 |
Weighted residual factors for significantly intense reflections | 0.1641 |
Weighted residual factors for all reflections included in the refinement | 0.1803 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1543002.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.