Information card for entry 7160326

Structure parameters

• Formula: C14 H13 N O5 S
• Calculated formula: C14 H13 N O5 S
• Title of publication: A novel 1-benzoazepine-derived Michael acceptor and its hetero-adducts active against MRSA.
• Authors of publication: Caletková, Oľga; Pinčeková, Lucia; Nováčiková, Jana; Gyepes, Róbert; Olejníková, Petra; Pôbiš, Peter; Kanďárová, Helena; Berkeš, Dušan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 48
• Pages of publication: 9394 - 9402
• a: 8.3101 ± 0.0003 Å
• b: 5.9917 ± 0.0002 Å
• c: 28.0633 ± 0.0009 Å
• α: 90°
• β: 98.213 ± 0.002°
• γ: 90°
• Cell volume: 1382.99 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No