Information card for entry 7160328

Structure parameters

• Formula: C18 H15 N O6 S
• Calculated formula: C18 H15 N O6 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: 8.2738 ± 0.0004 Å
• b: 9.7141 ± 0.0005 Å
• c: 10.3106 ± 0.0005 Å
• α: 79.425 ± 0.001°
• β: 83.465 ± 0.001°
• γ: 80.563 ± 0.001°
• Cell volume: 800.59 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No