Information card for entry 7251005

Structure parameters

• Common name: apremilast hemikis(3-bromobenzoic acid)
• Chemical name: N-{2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide hemikis(3-bromobenzoic acid)
• Formula: C25.5 H26.5 Br0.5 N2 O8 S
• Calculated formula: C25.5 H26.5 Br0.5 N2 O8 S
• Title of publication: New forms of apremilast with halogen derivates of benzoic acid
• Authors of publication: Naumkina, Yelizaveta; Kratochvil, B.; Korotkova, Elena; Cejka, Jan
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 13.0239 ± 0.0002 Å
• b: 13.0239 ± 0.0002 Å
• c: 29.5351 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5009.8 ± 0.16 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0842
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections: 0.1981
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No