Information card for entry 7212465

Structure parameters

• Common name: (2,4-dihydroxybenzoic acid).(isonicotinic acid hydrazide)
• Chemical name: (2,4-dihydroxybenzoic acid).(isonicotinic acid hydrazide)
• Formula: C13 H13 N3 O5
• Calculated formula: C13 H13 N3 O5
• SMILES: c1(ccncc1)C(=O)NN.c1(ccc(cc1O)O)C(=O)O
• Title of publication: One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2856
• a: 8.1931 ± 0.0004 Å
• b: 5.0698 ± 0.0002 Å
• c: 30.2815 ± 0.0013 Å
• α: 90°
• β: 94.923 ± 0.004°
• γ: 90°
• Cell volume: 1253.17 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No