Information card for entry 4121546

Structure parameters

• Formula: C21 H33 N2 O2 P
• Calculated formula: C21 H33 N2 O2 P
• SMILES: C1(=CN2C=C(C(C)(C)C)OP2(Nc2c(cc(cc2C)C)C)O1)C(C)(C)C
• Title of publication: Intermolecular N-H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ(3)-Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism.
• Authors of publication: McCarthy, Sean M.; Lin, Yi-Chun; Devarajan, Deepa; Chang, Ji Woong; Yennawar, Hemant P.; Rioux, Robert M.; Ess, Daniel H.; Radosevich, Alexander T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 12
• Pages of publication: 4640 - 4650
• a: 14.8761 ± 0.0019 Å
• b: 17.428 ± 0.002 Å
• c: 8.2778 ± 0.001 Å
• α: 90°
• β: 99.402 ± 0.002°
• γ: 90°
• Cell volume: 2117.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No