Information card for entry 2109092

Structure parameters

• Formula: C19 H23 N3 O5
• Calculated formula: C19 H23 N3 O5
• SMILES: c1cc(ccn1)C(=O)N/N=C(/C)CC(C)(C)O.c1(cc(ccc1)O)C(=O)O
• 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: 8.7472 ± 0.0003 Å
• b: 16.9734 ± 0.0005 Å
• c: 13.248 ± 0.0004 Å
• α: 90°
• β: 94.886 ± 0.001°
• γ: 90°
• Cell volume: 1959.78 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes