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Information card for entry 2242158
Preview
Coordinates | 2242158.cif |
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Structure factors | 2242158.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>S</i>)-4-Acetamido-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]isoindoline-1,3-dione ethanol hemisolvate hemihydrate |
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Formula | C23 H28 N2 O8 S |
Calculated formula | C23 H28 N2 O8 S |
Title of publication | Crystal structure of an apremilast ethanol hemisolvate hemihydrate solvatomorph |
Authors of publication | Wu, Yun-Deng; Liu, Xiao-Hong; Xu, Jian; Zhang, Si-Han; Shen, Kun; Sun, Ling; He, Yong-Mei; Ma, Yan; Zhang, Ai-Hua |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 6 |
Pages of publication | 821 - 824 |
a | 12.9905 ± 0.0018 Å |
b | 12.9905 ± 0.0018 Å |
c | 29.942 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5052.8 ± 1.4 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Number of distinct elements | 5 |
Space group number | 92 |
Hermann-Mauguin space group symbol | P 41 21 2 |
Hall space group symbol | P 4abw 2nw |
Residual factor for all reflections | 0.1141 |
Residual factor for significantly intense reflections | 0.0661 |
Weighted residual factors for significantly intense reflections | 0.1545 |
Weighted residual factors for all reflections included in the refinement | 0.1831 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
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199131 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242158 via cif-deposit CGI script. |
2242158.cif 2242158.hkl |
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Users of the data should acknowledge the original authors of the
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