Information card for entry 2109098

Structure parameters

• Formula: C45 H52 N6 O13
• Calculated formula: C45 H52 N6 O13
• Title of publication: Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol
• Authors of publication: Scheepers, Matthew Clarke; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 41.7 ± 0.002 Å
• b: 8.2992 ± 0.0004 Å
• c: 12.9536 ± 0.0008 Å
• α: 90°
• β: 97.033 ± 0.002°
• γ: 90°
• Cell volume: 4449.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes