Information card for entry 7131632

Structure parameters

• Formula: C20 H25 Cl N O3 P
• Calculated formula: C20 H25 Cl N O3 P
• Title of publication: Stereoselective synthesis of vinylphosphonates through aromatic aza-Claisen rearrangement of α-aminophosphonates.
• Authors of publication: Kaboudin, Babak; Ghashghaee, Mojtaba; Fukaya, Haruhiko; Yanai, Hikaru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 46
• Pages of publication: 7076 - 7079
• a: 8.6173 ± 0.0002 Å
• b: 9.9762 ± 0.0002 Å
• c: 13.012 ± 0.0003 Å
• α: 75.004 ± 0.001°
• β: 89.623 ± 0.001°
• γ: 65.828 ± 0.001°
• Cell volume: 979.49 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.031
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• 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