Information card for entry 7155844

Structure parameters

• Chemical name: (6-chlorophenanthren-9-yl)(4-nitrophenyl)methyl diethyl phosphate
• Formula: C25 H23 Cl N O6 P
• Calculated formula: C25 H23 Cl N O6 P
• SMILES: Clc1ccc2c(c3ccccc3cc2C(OP(=O)(OCC)OCC)c2ccc(N(=O)=O)cc2)c1
• Title of publication: Intramolecular Addition of Benzyl Anion to Alkyne Utilizing [1,2]-Phospha-Brook Rearrangement under Brønsted Base Catalysis
• Authors of publication: Kondoh, Azusa; Ozawa, Ryosuke; Aoki, Takuma; Terada, Masahiro
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.6121 ± 0.0015 Å
• b: 11.9598 ± 0.0012 Å
• c: 12.8469 ± 0.0013 Å
• α: 90°
• β: 103.093 ± 0.007°
• γ: 90°
• Cell volume: 2336.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0496
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No