Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022609
Preview
Coordinates | 2022609.cif |
---|---|
Structure factors | 2022609.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole hemihydrate |
---|---|
Formula | C18 H15 Cl4 N2 O1.5 |
Calculated formula | C18 H15 Cl4 N2 O1.5 |
SMILES | Clc1c(C(OCc2c(Cl)cc(Cl)cc2)Cn2cncc2)ccc(Cl)c1.O |
Title of publication | A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate |
Authors of publication | Kaspiaruk, Hanna; Checińska, Lilianna |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 6 |
a | 8.063 ± 0.0003 Å |
b | 33.261 ± 0.0016 Å |
c | 16.5481 ± 0.0007 Å |
α | 90° |
β | 117.864 ± 0.003° |
γ | 90° |
Cell volume | 3923.4 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0784 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.1077 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2022609.cif 2022609.hkl |
275475 | 2022-05-17 | cif/ hkl/ Adding structures of 2022607, 2022608, 2022609 via cif-deposit CGI script. |
2022609.cif 2022609.hkl |
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.