Information card for entry 2023048

Structure parameters

• Common name: <i>N</i>-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate
• Chemical name: <i>N</i>-(4-Methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine 4-{5-[(4-methoxyphenyl)amino]-1,3,4-oxadiazol-2-yl}pyridin-1-ium chloride dihydrate
• Formula: C28 H29 Cl N8 O6
• Calculated formula: C28 H29 Cl N8 O6
• Title of publication: Co^II-catalysed synthesis of <i>N</i>-(4-meth-oxy-phen-yl)-5-(pyridin-4-yl)-1,3,4-oxa-diazol-2-amine hemi-hydro-chloride monohydrate.
• Authors of publication: Gautam, Ram N.; Sonkar, Sankatha P.; Yadav, Shailendra; Nath, Paras; Bharty, Manoj K.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 351 - 354
• a: 20.5406 ± 0.0009 Å
• b: 13.7457 ± 0.0005 Å
• c: 10.565 ± 0.0003 Å
• α: 90°
• β: 107.006 ± 0.004°
• γ: 90°
• Cell volume: 2852.54 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No