Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508811
Preview
Coordinates | 4508811.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Sodium N-(3-(aminosulfonyl)-4-chloro-2-hydroxyphenyl)-N'- (2,3-dichlorophenyl) urea trihydrate |
---|---|
Formula | C13 H15 Cl3 N3 Na O7 S |
Calculated formula | C13 H15 Cl3 N3 Na O7 S |
SMILES | S(=O)(=O)(N)c1c([O-])c(NC(=O)Nc2c(Cl)c(Cl)ccc2)ccc1Cl.[Na+].O.O.O |
Title of publication | Physical, Crystallographic, and Spectroscopic Characterization of a Crystalline Pharmaceutical Hydrate: Understanding the Role of Water |
Authors of publication | Vogt, Frederick G.; Brum, Jeffrey; Katrincic, Lee M.; Flach, Agnes; Socha, Jerome M.; Goodman, Richard M.; Haltiwanger, R. Curtis |
Journal of publication | Crystal Growth & Design |
Year of publication | 2006 |
Journal volume | 6 |
Journal issue | 10 |
Pages of publication | 2333 |
a | 20.11 ± 0.008 Å |
b | 6.863 ± 0.003 Å |
c | 13.555 ± 0.003 Å |
α | 90° |
β | 91.04 ± 0.03° |
γ | 90° |
Cell volume | 1870.5 ± 1.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0729 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.1029 |
Weighted residual factors for all reflections included in the refinement | 0.1352 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
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/4508811.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.