Information card for entry 2109097

Structure parameters

• Formula: C19 H23 N3 O6
• Calculated formula: C19 H23 N3 O6
• SMILES: O=C(N/N=C(/C)CC(O)(C)C)c1ccncc1.OC(=O)c1c(O)ccc(O)c1
• 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: 8.5777 ± 0.0005 Å
• b: 17.5407 ± 0.0009 Å
• c: 13.22 ± 0.0008 Å
• α: 90°
• β: 96.605 ± 0.002°
• γ: 90°
• Cell volume: 1975.86 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No