Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017928
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2017928.cif |
---|---|
Structure factors | 2017928.hkl |
Original IUCr paper | HTML |
Common name | nitrofurantoin‒2,6-diacetaminopyridine (1/1) |
---|---|
Chemical name | (<i>E</i>)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione‒2,6- diacetaminopyridine (1/1) |
Formula | C17 H17 N7 O7 |
Calculated formula | C17 H17 N7 O7 |
SMILES | n1c(cccc1NC(=O)C)NC(=O)C.N1C(=O)N(CC1=O)/N=C/c1oc(cc1)N(=O)=O |
Title of publication | Five pseudopolymorphs and a cocrystal of nitrofurantoin |
Authors of publication | Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 1 |
Pages of publication | o18 - o25 |
a | 9.8407 ± 0.0006 Å |
b | 17.9443 ± 0.001 Å |
c | 10.9902 ± 0.0006 Å |
α | 90° |
β | 97.839 ± 0.005° |
γ | 90° |
Cell volume | 1922.56 ± 0.19 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0597 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.1151 |
Weighted residual factors for all reflections included in the refinement | 0.1222 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017928.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.