Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7153266
Preview
Coordinates | 7153266.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H18 N O2 P |
---|---|
Calculated formula | C12 H18 N O2 P |
SMILES | O1[P@](=O)([C@@H](NC(C1)(C)C)C)c1ccccc1.O1[P@@](=O)([C@H](NC(C1)(C)C)C)c1ccccc1 |
Title of publication | Drug discovery: phosphinolactone, in vivo bioisostere of the lactol group. |
Authors of publication | Volle, Jean-Noël; Filippini, Damien; Krawczy, Bartlomiej; Kaloyanov, Nikolay; Van der Lee, Arie; Maurice, Tangui; Pirat, Jean-Luc; Virieux, David |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2010 |
Journal volume | 8 |
Journal issue | 6 |
Pages of publication | 1438 - 1444 |
a | 13.4636 ± 0.001 Å |
b | 8.4643 ± 0.0004 Å |
c | 12.303 ± 0.0009 Å |
α | 90° |
β | 113.455 ± 0.009° |
γ | 90° |
Cell volume | 1286.2 ± 0.17 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
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 | 0.1011 |
Residual factor for significantly intense reflections | 0.0266 |
Weighted residual factors for all reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0274 |
Weighted residual factors for all reflections included in the refinement | 0.0274 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1304 |
Diffraction radiation wavelength | 0.7107 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/7153266.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.