Information card for entry 2109093

Structure parameters

• Formula: C21 H25 N3 O4
• Calculated formula: C21 H25 N3 O4
• SMILES: c1cc(ccn1)C(=O)N/N=C(C)\CC(C)(C)O.c1(ccccc1)/C=C/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: 6.9734 ± 0.0003 Å
• b: 11.254 ± 0.0005 Å
• c: 13.4029 ± 0.0006 Å
• α: 89.949 ± 0.002°
• β: 82.689 ± 0.002°
• γ: 74.261 ± 0.002°
• Cell volume: 1003.55 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes