Information card for entry 2242158

Structure parameters

• Chemical name: (<i>S</i>)-4-Acetamido-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]isoindoline-1,3-dione ethanol hemisolvate hemihydrate
• 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 ų
• 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