Information card for entry 7062179

Structure parameters

• Common name: dibenzo[b,f]benzo[4,5][1,2]aza-phosphinino[1,6-d][1,4]oxazepine 15-oxide
• Chemical name: rel-(4bR,15R)-15-Ethoxy-3-(trifluoromethyl)-4b,16-dihydrodibenzo[b,f]benzo[4,5][1,2]aza-phosphinino[1,6-d][1,4]oxazepine 15-oxide
• Formula: C23 H19 F3 N O3 P
• Calculated formula: C23 H19 F3 N O3 P
• Title of publication: [4+2] Annulation of arylmethylphosphonochloridates with dibenzo[b,f][1,4]oxazepines: a practical approach to polycyclic benzo-δ-phosphonolactams
• Authors of publication: Yuan, Xin; Lei, Yelong; Fu, Zhicheng; Xu, Jiaxi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 2431 - 2435
• a: 12.2468 ± 0.0005 Å
• b: 10.057 ± 0.0005 Å
• c: 16.8219 ± 0.0009 Å
• α: 90°
• β: 102.021 ± 0.004°
• γ: 90°
• Cell volume: 2026.45 ± 0.17 ų
• Cell temperature: 112.35 ± 0.1 K
• Ambient diffraction temperature: 112.35 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No