Information card for entry 4038263

Structure parameters

• Formula: C39 H33 N2 O2 P
• Calculated formula: C39 H33 N2 O2 P
• Title of publication: Zwitterionic Ring-Opened Oxyphosphonium Species from the Ph₃P-I₂ Mediated Reactions of Benzo[<i>d</i>]oxazol-2(3<i>H</i>)-ones with Secondary Amines.
• Authors of publication: Pattarawarapan, Mookda; Wiriya, Nittaya; Yimklan, Saranphong; Wangngae, Sirilak; Phakhodee, Wong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 9
• Pages of publication: 6151 - 6158
• a: 16.7996 ± 0.0005 Å
• b: 11.7198 ± 0.0002 Å
• c: 19.3982 ± 0.0007 Å
• α: 90°
• β: 122.591 ± 0.005°
• γ: 90°
• Cell volume: 3217.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No