Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4022224
Preview
Coordinates | 4022224.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | ((+/-) 2-[2'-(1',3',4',5',6'-Pentahydropyrimidine)] lactic acid thioanilide zwitterionic |
---|---|
Formula | C13 H17 N3 O S |
Calculated formula | C13 H17 N3 O S |
SMILES | [S-]C(C(O)(C)C1=[NH+]CCCN1)=Nc1ccccc1 |
Title of publication | Synthesis of Zwitterionic Compounds: Fully Saturated Pyrimidinylium and 1,3-Diazepinylium Derivatives via the Novel Rearrangement of 3-Oxobutanoic Acid Thioanilide Derivatives |
Authors of publication | Barbara Zaleska; Tomasz Bazanek; Robert Socha; Marcin Karelus; Jacek Grochowski; Paweł Serda |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2002 |
Journal volume | 67 |
Pages of publication | 4526 - 4529 |
a | 27.4345 ± 0.0002 Å |
b | 27.4345 ± 0.0004 Å |
c | 9.47 ± 0.0001 Å |
α | 90 ± 0.001° |
β | 90 ± 0.001° |
γ | 120° |
Cell volume | 6172.69 ± 0.12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.0681 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1124 |
Weighted residual factors for all reflections included in the refinement | 0.1251 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7107 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/4022224.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.