Information card for entry 7212466

Structure parameters

• Common name: (3-hydroxybenzoic acid).((Z)-N'-(butan-2- ylidene)isonicotinohydrazide)
• Chemical name: (3-hydroxybenzoic acid).((Z)-N'-(butan-2-ylidene)isonicotinohydrazide)
• Formula: C17 H19 N3 O4
• Calculated formula: C17 H19 N3 O4
• SMILES: c1(ccncc1)C(=O)N/N=C(C)/CC.c1(cc(ccc1)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: 19.8053 ± 0.0008 Å
• b: 8.4686 ± 0.0004 Å
• c: 10.0248 ± 0.0004 Å
• α: 90°
• β: 99.567 ± 0.004°
• γ: 90°
• Cell volume: 1658.01 ± 0.12 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: 0.0875
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No