Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116201
Preview
Coordinates | 4116201.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-[1-(4-Methoxyphenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione |
---|---|
Formula | C15 H15 N O4 |
Calculated formula | C15 H15 N O4 |
Title of publication | Evidence for Intramolecular N-H...O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation |
Authors of publication | Paola Gilli; Valerio Bertolasi; Valeria Ferretti; Gastone Gilli |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2000 |
Journal volume | 122 |
Pages of publication | 10405 - 10417 |
a | 12.982 ± 0.002 Å |
b | 7.68 ± 0.002 Å |
c | 14.015 ± 0.001 Å |
α | 90 ± 0° |
β | 107.53 ± 0.05° |
γ | 90 ± 0° |
Cell volume | 1332.4 ± 0.6 Å3 |
Cell temperature | 295 K |
Ambient diffraction temperature | 295 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections included in the refinement | 0.057 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.79 |
Diffraction radiation wavelength | 0.71069 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/4116201.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.