Information card for entry 2021462

Structure parameters

• Common name: 4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)isonicotinohydrazide
• Chemical name: 4-<i>tert</i>-Butylbenzoic acid‒<i>N</i>'-(4-hydroxy-4-methylpentan-2-ylidene)pyridine-4-carbohydrazide (1/1)
• Formula: C23 H31 N3 O4
• Calculated formula: C23 H31 N3 O4
• SMILES: c1(ccncc1)C(=O)N/N=C(/C)CC(C)(C)O.c1(ccc(cc1)C(C)(C)C)C(=O)O
• Title of publication: Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms
• Authors of publication: Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 20.3803 ± 0.0008 Å
• b: 6.9598 ± 0.0003 Å
• c: 17.2533 ± 0.0007 Å
• α: 90°
• β: 107.838 ± 0.001°
• γ: 90°
• Cell volume: 2329.61 ± 0.17 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: 0.0568
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes