Information card for entry 1567123

Structure parameters

• Formula: C50 H53 I N4 O14 S2
• Calculated formula: C50 H53 I N4 O14 S2
• SMILES: CS(=O)(=O)C[C@@H](N1C(=O)c2c(C1=O)cccc2NC(=O)C)c1cc(c(cc1)OC)OCC.c1(ccccc1)I.CS(=O)(=O)C[C@@H](N1C(=O)c2c(C1=O)cccc2NC(=O)C)c1cc(c(cc1)OC)OCC
• Title of publication: Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms
• Authors of publication: Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 4
• a: 12.9104 ± 0.0001 Å
• b: 12.9104 ± 0.0001 Å
• c: 29.4495 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4908.6 ± 0.06 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 K
• Number of distinct elements: 6
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No