Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103569
Preview
Coordinates | 4103569.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C9 H12 N6 O2 |
---|---|
Calculated formula | C9 H12 N6 O2 |
SMILES | O1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)C)c(nc3)C(=O)N.O1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)C)c(nc3)C(=O)N |
Title of publication | Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water |
Authors of publication | Matthew W. Powner; John D. Sutherland; Jack W. Szostak |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 16677 - 16688 |
a | 24.617 ± 0.014 Å |
b | 6.42 ± 0.004 Å |
c | 14.466 ± 0.008 Å |
α | 90° |
β | 113.892 ± 0.008° |
γ | 90° |
Cell volume | 2090 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0573 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1196 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4103569.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.