Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234616
Preview
Coordinates | 2234616.cif |
---|---|
Structure factors | 2234616.hkl |
Original IUCr paper | HTML |
Chemical name | 2,4,6,8-Tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one <i>O</i>-benzyloxime acetone monosolvate |
---|---|
Formula | C41 H37 Cl4 N3 O2 |
Calculated formula | C41 H37 Cl4 N3 O2 |
SMILES | [C@@H]1(C2[C@H](c3ccc(cc3)Cl)N[C@@H](C([C@@H](c3ccc(cc3)Cl)N1)C\2=N/OCc1ccccc1)c1ccc(cc1)Cl)c1ccc(cc1)Cl.C(=O)(C)C |
Title of publication | 2,4,6,8-Tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one <i>O</i>-benzyloxime acetone monosolvate |
Authors of publication | Park, Dong Ho; Ramkumar, V.; Parthiban, P. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 5 |
Pages of publication | o1481 |
a | 14.9237 ± 0.0005 Å |
b | 10.5064 ± 0.0003 Å |
c | 24.6015 ± 0.0007 Å |
α | 90° |
β | 93.116 ± 0.001° |
γ | 90° |
Cell volume | 3851.7 ± 0.2 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.109 |
Residual factor for significantly intense reflections | 0.062 |
Weighted residual factors for significantly intense reflections | 0.1581 |
Weighted residual factors for all reflections included in the refinement | 0.188 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/2234616.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.