Information card for entry 7206494

Structure parameters

• Chemical name: (N'-(butan-2-ylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O)
• Formula: C17 H21 N3 O5
• Calculated formula: C17 H21 N3 O5
• SMILES: c1(cc(ccc1)O)C(=O)O.c1(ccncc1)C(=O)N/N=C(\C)CC.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: 6.3699 ± 0.0002 Å
• b: 10.9498 ± 0.0003 Å
• c: 12.812 ± 0.0003 Å
• α: 81.009 ± 0.001°
• β: 80.566 ± 0.001°
• γ: 83.859 ± 0.001°
• Cell volume: 867.67 ± 0.04 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: 0.0498
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No