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 |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030298.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030298.cif |
| 130752 | 2015-02-04 | cif/ Updating files of 4030298 Original log message: Adding full bibliography for 4030298.cif. |
4030298.cif |
| 128328 | 2014-12-06 | cif/ Adding structures of 4030298 via cif-deposit CGI script. |
4030298.cif |
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.