Information card for entry 7160819

Structure parameters

• Chemical name: 3-(3-chlorophenyl)-4-(pyridin-2-yloxy)-1,2,4-thiadiazol-5(4H)-one
• Formula: C13 H8 Cl N3 O2 S
• Calculated formula: C13 H8 Cl N3 O2 S
• Title of publication: Access to 4-(pyridin-2-yloxy)-1,2,4-thiadiazol-5(4<i>H</i>)-ones <i>via</i> an amidoxime O-heteroarylation/cyclization reaction sequence.
• Authors of publication: Solodyankina, Olga V.; Baykova, Svetlana O.; Baykov, Sergey V.; Togyzbayeva, Nurila; Zhussupova, Leilya; Novikov, Mikhail S.; Turmanov, Rakhymzhan; Boyarskiy, Vadim P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 45
• Pages of publication: 10398 - 10407
• a: 27.1298 ± 0.0012 Å
• b: 6.4573 ± 0.0002 Å
• c: 8.0989 ± 0.0003 Å
• α: 90°
• β: 114.245 ± 0.005°
• γ: 90°
• Cell volume: 1293.67 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No