Information card for entry 7157309

Structure parameters

• Formula: C28 H29 Br N2 O6 S
• Calculated formula: C28 H29 Br N2 O6 S
• Title of publication: Synthesis of 1,4-diazepinone derivatives via a domino aza-Michael/S_N2 cyclization of 1-azadienes with α-halogenoacetamides.
• Authors of publication: Yuan, Chunhao; Zhang, Hui; Yuan, Mengna; Xie, Lei; Cao, Xiaoqun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1082 - 1086
• a: 10.1845 ± 0.0006 Å
• b: 12.6592 ± 0.0008 Å
• c: 12.8148 ± 0.0008 Å
• α: 62.147 ± 0.002°
• β: 77.425 ± 0.002°
• γ: 70.019 ± 0.002°
• Cell volume: 1369.49 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No