Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029267
Preview
Coordinates | 4029267.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H21 N O2 S2 |
---|---|
Calculated formula | C13 H21 N O2 S2 |
SMILES | S(=O)(C(C)(C)C)N[C@@H]1c2c(scc2)CC[C@H]1CO |
Title of publication | Diastereoselective Hydroxymethylation of Cyclic N-tert-Butanesulfinylketimines Using Methoxymethanol as Formaldehyde Source. |
Authors of publication | Priede, Martins; Kazak, Mihail; Kalnins, Toms; Shubin, Kirill; Suna, Edgars |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 8 |
Pages of publication | 3715 - 3724 |
a | 7.6984 ± 0.0003 Å |
b | 9.2444 ± 0.0003 Å |
c | 10.9871 ± 0.0005 Å |
α | 90° |
β | 110.048 ± 0.0014° |
γ | 90° |
Cell volume | 734.54 ± 0.05 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0387 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0873 |
Weighted residual factors for all reflections included in the refinement | 0.0912 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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/4029267.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.