Information card for entry 7219561

Structure parameters

• Formula: C17 H13 Br N4 O S
• Calculated formula: C17 H13 Br N4 O S
• SMILES: c1(cc(ccc1)Br)c1nnc2n1nc(COc1c(cccc1)C)s2
• 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: 7.5733 ± 0.0003 Å
• b: 10.0581 ± 0.0007 Å
• c: 11.2828 ± 0.0006 Å
• α: 105.441 ± 0.005°
• β: 102.93 ± 0.004°
• γ: 91.66 ± 0.004°
• Cell volume: 803.82 ± 0.08 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No