Information card for entry 7206496

Structure parameters

• Chemical name: (N'-(cycloheptylidene)isonicotinohydrazide) . (3-hydroxybenzoic acid) . (H2O)
• Formula: C20 H25 N3 O5
• Calculated formula: C20 H25 N3 O5
• SMILES: c1(cc(ccc1)O)C(=O)O.c1(ccncc1)C(=O)NN=C1CCCCCC1.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: 6.3127 ± 0.0004 Å
• b: 11.4293 ± 0.0006 Å
• c: 26.1598 ± 0.0015 Å
• α: 90°
• β: 91.109 ± 0.005°
• γ: 90°
• Cell volume: 1887.07 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No