Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030298
Preview
Coordinates | 4030298.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H26 N2 O5 S |
---|---|
Calculated formula | C26 H26 N2 O5 S |
SMILES | c1(c(cccc1)N(=O)=O)S(=O)(=O)N1Cc2ccccc2[C@@]2(C1)CCO[C@H](C2)c1cc(ccc1)C.N1(Cc2ccccc2[C@]2(C1)CCO[C@@H](C2)c1cc(ccc1)C)S(=O)(=O)c1c(N(=O)=O)cccc1 |
Title of publication | Stereoselective Synthesis of Hexahydro-1H-spiro[isoquinoline-4,4'-pyran] Scaffolds through an Intramolecular Prins Cascade Process. |
Authors of publication | Subba Reddy, B. V.; Medaboina, Durgaprasad; Sridhar, B. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 80 |
Journal issue | 1 |
Pages of publication | 653 |
a | 11.8197 ± 0.0018 Å |
b | 13.799 ± 0.002 Å |
c | 14.935 ± 0.002 Å |
α | 82.224 ± 0.003° |
β | 80.254 ± 0.003° |
γ | 78.604 ± 0.003° |
Cell volume | 2340.3 ± 0.6 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 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 | 0.0978 |
Residual factor for significantly intense reflections | 0.0699 |
Weighted residual factors for significantly intense reflections | 0.1815 |
Weighted residual factors for all reflections included in the refinement | 0.2037 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
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/4030298.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.