Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507198
Preview
Coordinates | 1507198.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | mixture of rac (2S,4S,4aR,6R,6aS,10aS)-6-(3,4,5-trimethoxyphenyl) hexahydro-4H-2,6a-methano[1,3] dioxino[5,4-c]isobenzofuran-4-yl acetate and of rac (2S,4S,4aR,6R,6aR,10aS)-6-hydroxy-6-(3,4,5-trimethoxyphenyl) hexahydro-4H-2,6a-methano[1,3]dioxino[5,4-c]isobenzofuran-4-yl acetate hydrate 0.81:0.19 |
---|---|
Formula | C22 H28.38 O8.38 |
Calculated formula | C22 H28.372 O8.372 |
SMILES | O1[C@@]23[C@]4(C[C@@H]1O[C@@H](OC(=O)C)[C@@H]2O[C@@]4(c1cc(OC)c(OC)c(OC)c1)O)CCCC3.O1[C@@]23[C@]4(C[C@@H]1O[C@@H](OC(=O)C)[C@@H]2O[C@@H]4c1cc(OC)c(OC)c(OC)c1)CCCC3.O.O1[C@]23[C@@]4(C[C@H]1O[C@H](OC(=O)C)[C@H]2O[C@]4(c1cc(OC)c(OC)c(OC)c1)O)CCCC3.O1[C@]23[C@@]4(C[C@H]1O[C@H](OC(=O)C)[C@H]2O[C@H]4c1cc(OC)c(OC)c(OC)c1)CCCC3.O |
Title of publication | Diverging Pathways to Topologically Complex Polycyclic Bis-acetals and Their Ring System Interchange. |
Authors of publication | Castillo, Rafael R.; Aquino, Maurizio; Gandara, Zoila; Safir, Imad; Elkhayat, Zobida; Retailleau, Pascal; Arseniyadis, Siméon |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 6 |
Pages of publication | 1628 - 1631 |
a | 10.611 ± 0.003 Å |
b | 8.44 ± 0.002 Å |
c | 23.181 ± 0.005 Å |
α | 90° |
β | 94.281 ± 0.008° |
γ | 90° |
Cell volume | 2070.2 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0705 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.1017 |
Weighted residual factors for all reflections included in the refinement | 0.1144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71069 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/1507198.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.