Information card for entry 2109096

Structure parameters

• Formula: C19 H22 N4 O6
• Calculated formula: C19 H22 N4 O6
• SMILES: c1cc(ccn1)C(=O)N/N=C(C)\CC(C)(C)O.c1(ccc(cc1)N(=O)=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: 6.8701 ± 0.0003 Å
• b: 12.1647 ± 0.0006 Å
• c: 12.1779 ± 0.0006 Å
• α: 101.13 ± 0.002°
• β: 92.818 ± 0.002°
• γ: 105.005 ± 0.002°
• Cell volume: 959.26 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes