Information card for entry 7247836

Structure parameters

• Formula: C12 H16 N3 O3
• Calculated formula: C12 H16 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: 19.0668 ± 0.001 Å
• b: 8.1886 ± 0.0004 Å
• c: 8.0487 ± 0.0004 Å
• α: 90°
• β: 91.561 ± 0.003°
• γ: 90°
• Cell volume: 1256.18 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No