Information card for entry 2109095

Structure parameters

• Formula: C14 H20 N3 O4
• Calculated formula: C14 H20 N3 O4
• 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: 6.9773 ± 0.0004 Å
• b: 20.6482 ± 0.0011 Å
• c: 10.5035 ± 0.0005 Å
• α: 90°
• β: 98.764 ± 0.002°
• γ: 90°
• Cell volume: 1495.56 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes