Information card for entry 7131633

Structure parameters

• Formula: C21 H28 N O4 P
• Calculated formula: C21 H28 N O4 P
• SMILES: P(=O)(OCC)(OCC)C(=C\[C@H](c1ccccc1)c1c(N)ccc(OC)c1)\C
• 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: 9.8383 ± 0.0003 Å
• b: 9.6582 ± 0.0003 Å
• c: 10.9876 ± 0.0003 Å
• α: 90°
• β: 102.287 ± 0.001°
• γ: 90°
• Cell volume: 1020.13 ± 0.05 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• 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