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Information card for entry 2107971
Preview
Coordinates | 2107971.cif |
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Original IUCr paper | HTML |
Formula | C25 H30 N2 O4 S |
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Calculated formula | C25 H30 N2 O4 S |
SMILES | c1(ccc(cc1C)C)Sc1ccccc1N1CC[NH2+]CC1.C(=O)(c1ccc(cc1)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 | 16.9513 ± 0.0009 Å |
b | 6.9458 ± 0.0005 Å |
c | 21.5346 ± 0.0011 Å |
α | 90° |
β | 95.409 ± 0.001° |
γ | 90° |
Cell volume | 2524.2 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.1487 |
Residual factor for significantly intense reflections | 0.0679 |
Weighted residual factors for significantly intense reflections | 0.1431 |
Weighted residual factors for all reflections included in the refinement | 0.1922 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
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. |
2107971.cif |
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Users of the data should acknowledge the original authors of the
structural data.