Information card for entry 2020732

Structure parameters

• Chemical name: (<i>S</i>)-2-[1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-4-acetamidoisoindoline-1,3-dione toluene hemisolvate
• Formula: C25.5 H28 N2 O7 S
• Calculated formula: C25.5 H28 N2 O7 S
• Title of publication: The preparation, characterization, structure and dissolution analysis of apremilast solvatomorphs
• Authors of publication: Wu, Yun-Deng; Zhang, Xiao-Lei; Liu, Xiao-Hong; Xu, Jian; Zhang, Mei; Shen, Kun; Zhang, Si-Han; He, Yong-Mei; Ma, Yan; Zhang, Ai-Hua
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• a: 12.98 ± 0.003 Å
• b: 12.98 ± 0.003 Å
• c: 29.734 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5009.6 ± 1.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1815
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2244
• 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: Yes
• Has Fobs: Yes