Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7105526
Preview

Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7105526.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H8 N6 O3 |
---|---|
Calculated formula | C8 H8 N6 O3 |
SMILES | c1nc(c2c3n1C=CC[n+]3cn2)N.N(=O)(=O)[O-] |
Title of publication | Silver-catalyzed intramolecular cyclization of 9-propargyladenine via N3 alkylation |
Authors of publication | Prajapati, Rajneesh Kumar; Kumar, Jitendra; Verma, Sandeep |
Journal of publication | Chemical Communications |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 19 |
Pages of publication | 3312 - 3314 |
a | 5.536 ± 0.003 Å |
b | 6.938 ± 0.004 Å |
c | 12.729 ± 0.007 Å |
α | 93.04 ± 0.01° |
β | 97.088 ± 0.01° |
γ | 101.559 ± 0.01° |
Cell volume | 473.8 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0896 |
Residual factor for significantly intense reflections | 0.0751 |
Weighted residual factors for significantly intense reflections | 0.1776 |
Weighted residual factors for all reflections included in the refinement | 0.1971 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/7105526.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.