Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107970
Preview
Coordinates | 2107970.cif |
---|---|
Original IUCr paper | HTML |
Formula | C22 H33 N3 O6 S |
---|---|
Calculated formula | C22 H33 N3 O6 S |
SMILES | C1CN(CC[NH2+]1)c1ccccc1Sc1c(cc(cc1)C)C.C(=O)(C[C@@H](C(=O)[O-])[NH3+])[O-].O.O |
Title of publication | Structures and physicochemical properties of vortioxetine salts |
Authors of publication | Zhou, Xinbo; Hu, Xiurong; Wu, Suxiang; Ye, Jiali; Sun, Mengying; Gu, Jianming; Zhu, Jianrong; Zhang, Zhongliang |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 5 |
Pages of publication | 723 - 732 |
a | 8.3052 ± 0.0005 Å |
b | 6.1117 ± 0.0003 Å |
c | 23.7414 ± 0.0013 Å |
α | 90° |
β | 93.652 ± 0.002° |
γ | 90° |
Cell volume | 1202.64 ± 0.11 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0762 |
Residual factor for significantly intense reflections | 0.0361 |
Weighted residual factors for significantly intense reflections | 0.0779 |
Weighted residual factors for all reflections included in the refinement | 0.1128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
186842 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2107970, 2107971, 2107972, 2107973, 2107974, 2107975, 2107976, 2107977 via cif-deposit CGI script. |
2107970.cif |
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.