Information card for entry 4036480

Structure parameters

• Formula: C23 H25 N4 O P S
• Calculated formula: C23 H25 N4 O P S
• SMILES: S=C(NCCOP1N(c2ccccc2)CCN1c1ccccc1)Nc1ccccc1
• 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: 6.3703 ± 0.0009 Å
• b: 12.1555 ± 0.0018 Å
• c: 15.503 ± 0.002 Å
• α: 108.683 ± 0.002°
• β: 98.291 ± 0.002°
• γ: 100.081 ± 0.002°
• Cell volume: 1093.5 ± 0.3 ų
• Cell temperature: 100.03 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No