Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4063516
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4063516.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H12 N2 O3 |
---|---|
Calculated formula | C13 H12 N2 O3 |
SMILES | N1C(=O)c2[nH]c3ccccc3c2C[C@H]1C(=O)OC |
Title of publication | Insertion of Isocyanides, Isothiocyanates, and Carbon Monoxide into the Pd‒C Bond of Cyclopalladated Complexes Containing Primary Arylalkylamines of Biological and Pharmaceutical Significance. Synthesis of Lactams and Cyclic Amidinium Salts Related to the Isoquinoline, Benzo[g]isoquinoline, and β-Carboline Nuclei |
Authors of publication | Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 2 |
Pages of publication | 448 - 464 |
a | 5.8964 ± 0.0004 Å |
b | 8.301 ± 0.0005 Å |
c | 11.9991 ± 0.0008 Å |
α | 72.139 ± 0.002° |
β | 81.825 ± 0.002° |
γ | 86.683 ± 0.002° |
Cell volume | 553.26 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0339 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0831 |
Weighted residual factors for all reflections included in the refinement | 0.0838 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
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/4063516.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.