Information card for entry 7224166

Structure parameters

• Formula: C16 H18 N4 O3
• Calculated formula: C16 H18 N4 O3
• SMILES: C(=NNC(=O)c1ccncc1)(C)C.C(=O)(O)c1cc(N)ccc1
• Title of publication: The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study
• Authors of publication: Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 15868
• a: 8.7707 ± 0.0004 Å
• b: 20.4025 ± 0.0009 Å
• c: 9.1687 ± 0.0004 Å
• α: 90°
• β: 100.514 ± 0.001°
• γ: 90°
• Cell volume: 1613.14 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No