Information card for entry 4036481

Structure parameters

• Formula: C20 H23 N2 O3 P
• Calculated formula: C20 H23 N2 O3 P
• SMILES: P1(=O)(N(c2ccccc2)CCN1c1ccccc1)C(=C)CC(=O)OCC
• Title of publication: Utility of Bifunctional N-Heterocyclic Phosphine (NHP)-Thioureas for Metal-Free Carbon-Phosphorus Bond Construction toward Regio- and Stereoselective Formation of Vinylphosphonates.
• Authors of publication: Mulla, Karimulla; Aleshire, Kyle L.; Forster, Paul M.; Kang, Jun Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 77 - 88
• a: 18.5763 ± 0.0009 Å
• b: 9.734 ± 0.0005 Å
• c: 19.8284 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3585.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.91 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No