Information card for entry 7206493

Structure parameters

• Chemical name: (N'-(propan-2-ylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O)
• Formula: C16 H19 N3 O5
• Calculated formula: C16 H19 N3 O5
• SMILES: c1(cc(ccc1)O)C(=O)O.c1(ccncc1)C(=O)NN=C(C)C.O
• Title of publication: Covalent assistance in supramolecular synthesis: in situ modification and masking of the hydrogen bonding functionality of the supramolecular reagent isoniazid in co-crystals
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5692
• a: 6.3511 ± 0.0006 Å
• b: 10.5853 ± 0.0008 Å
• c: 12.8026 ± 0.0012 Å
• α: 75.694 ± 0.007°
• β: 78.613 ± 0.008°
• γ: 81.087 ± 0.007°
• Cell volume: 812.47 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No