Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4033082
Preview
Coordinates | 4033082.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2E,3E)-Diethyl 2-(((E)-3-ethoxy-3-oxoprop-1-enyloxy)methylene)-3-((3-(ethoxycarbonyl)quinolin-2-ylamino)methylene)succinate |
---|---|
Formula | C27 H30 N2 O9 |
Calculated formula | C27 H30 N2 O9 |
Title of publication | The Elusive Paal-Knorr Intermediates in the Trofimov Synthesis of Pyrroles: Experimental and Theoretical Studies. |
Authors of publication | Sączewski, Jarosław; Fedorowicz, Joanna; Gdaniec, Maria; Wiśniewska, Paulina; Sieniawska, Emilia; Drażba, Zuzanna; Rzewnicka, Justyna; Balewski, Łukasz |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 18 |
Pages of publication | 9737 - 9743 |
a | 8.8727 ± 0.0006 Å |
b | 11.1374 ± 0.0007 Å |
c | 15.4529 ± 0.0009 Å |
α | 100.611 ± 0.005° |
β | 95.091 ± 0.005° |
γ | 112.613 ± 0.006° |
Cell volume | 1363.95 ± 0.17 Å3 |
Cell temperature | 294.74 ± 0.1 K |
Ambient diffraction temperature | 294.74 ± 0.1 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 | 0.0659 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4033082.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.