Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548609
Preview
Coordinates | 1548609.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H21 Cl O5 S |
---|---|
Calculated formula | C24 H21 Cl O5 S |
SMILES | s1c2C(=C(c3ccc(Cl)cc3)C(Oc2c2c1ccc(c2)C)(C(=O)OCC)C)C(=O)OC |
Title of publication | Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives. |
Authors of publication | Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 22 |
Pages of publication | 6084 - 6087 |
a | 8.68 ± 0.002 Å |
b | 10.624 ± 0.0015 Å |
c | 12.798 ± 0.002 Å |
α | 79.965 ± 0.014° |
β | 74.188 ± 0.018° |
γ | 89.59 ± 0.015° |
Cell volume | 1117.1 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.171 |
Residual factor for significantly intense reflections | 0.074 |
Weighted residual factors for significantly intense reflections | 0.1708 |
Weighted residual factors for all reflections included in the refinement | 0.2464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/1548609.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.