Information card for entry 4028152

Structure parameters

• Formula: C15 H18 F2 N O6 P
• Calculated formula: C15 H18 F2 N O6 P
• SMILES: c1(ccc(cc1)N(=O)=O)C(C)(C#CC(P(=O)(OCC)OCC)(F)F)O
• Title of publication: Synthesis of (α,α-Difluoropropargyl)phosphonates via Aldehyde-to-Alkyne Homologation
• Authors of publication: Romana Pajkert; Gerd-Volker Röschenthaler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3697 - 3708
• a: 14.9885 ± 0.0005 Å
• b: 7.1279 ± 0.0002 Å
• c: 16.1273 ± 0.0005 Å
• α: 90°
• β: 96.305 ± 0.002°
• γ: 90°
• Cell volume: 1712.56 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No