Information card for entry 7219562

Structure parameters

• Formula: C23 H18 N4 O S
• Calculated formula: C23 H18 N4 O S
• SMILES: c1(ccc(cc1)OC)c1nnc2n1N=C(CS2)c1ccc(cc1)c1ccccc1
• Title of publication: Exploration of a library of triazolothiadiazole and triazolothiadiazine compounds as a highly potent and selective family of cholinesterase and monoamine oxidase inhibitors: Design, synthesis, X-ray diffraction analysis and molecular docking studies
• Authors of publication: Iqbal, Jamshed; Khan, Imtiaz; Zaib, Sumera; Ibrar, Aliya; Abbas, Saba; Bakht, Mahwish; Hameed, Shahid; White, Jonathan M.; Rana, Usman Ali; Shahid, Mohammad
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.03 ± 0.0003 Å
• b: 17.3539 ± 0.0004 Å
• c: 8.6142 ± 0.0002 Å
• α: 90°
• β: 98.99 ± 0.002°
• γ: 90°
• Cell volume: 1923.93 ± 0.08 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 2.1 K
• Number of distinct elements: 5
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No