Information card for entry 7247838

Structure parameters

• Formula: C13 H18 N3 O3
• Calculated formula: C13 H18 N3 O3
• Title of publication: The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative
• Authors of publication: Scheepers, Matthew C.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 268 - 276
• a: 19.888 ± 0.004 Å
• b: 8.2744 ± 0.0015 Å
• c: 8.3942 ± 0.0015 Å
• α: 90°
• β: 96.316 ± 0.006°
• γ: 90°
• Cell volume: 1373 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1118
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No