Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2203322
Preview
Coordinates | 2203322.cif |
---|---|
Structure factors | 2203322.hkl |
Original IUCr paper | HTML |
Chemical name | (+)-cis-1-Acetyl-4-[4-[[(2R,4S)-2-(2,4-dichloro-phenyl) -2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine, |
---|---|
Formula | C26 H28 Cl2 N4 O4 |
Calculated formula | C26 H28 Cl2 N4 O4 |
SMILES | Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1 |
Title of publication | (+)-<i>cis</i>-1-Acetyl-4-(4-{[(2<i>R</i>,4<i>S</i>)-2-(2,4-dichlorophenyl)-2-(1<i>H</i>-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine [(2<i>R</i>,4<i>S</i>)-(+)-ketoconazole] |
Authors of publication | Oswald M. Peeters; Norbert M. Blaton; John G. Gerber; Joseph Gal |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 3 |
Pages of publication | o367 - o369 |
a | 10.374 ± 0.0005 Å |
b | 10.8633 ± 0.0007 Å |
c | 13.2251 ± 0.0004 Å |
α | 67.725 ± 0.003° |
β | 79.262 ± 0.004° |
γ | 65.743 ± 0.004° |
Cell volume | 1256.6 ± 0.12 Å3 |
Cell temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0394 |
Residual factor for significantly intense reflections | 0.0385 |
Weighted residual factors for all reflections | 0.1083 |
Weighted residual factors for all reflections included in the refinement | 0.1083 |
Goodness-of-fit parameter for all reflections | 1.05 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/2203322.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.