Information card for entry 7158543

Structure parameters

• Formula: C19 H20 N O4 P
• Calculated formula: C19 H20 N O4 P
• SMILES: P(=O)(OCC)(OCC)/C(=C/c1cc(Oc2ccccc2)ccc1)C#N
• Title of publication: ZnCl2-Mediated Stereo- and Chemoselective Synthesis of Vinylphosphonates
• Authors of publication: Kaboudin, Babak; Moradi, Atieh; Esfandiari, Hesam; Daliri, Payam; Kazemi, Foad; Yanai, Hikaru; Aoyama, Hiroshi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.872 ± 0.002 Å
• b: 10.452 ± 0.003 Å
• c: 10.957 ± 0.003 Å
• α: 102.427 ± 0.003°
• β: 90.106 ± 0.003°
• γ: 113.697 ± 0.003°
• Cell volume: 904.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0562
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No