Information card for entry 4038734

Structure parameters

• Formula: C17 H29 N2 P
• Calculated formula: C17 H29 N2 P
• SMILES: c12ccccc1CN(CP(C(C)(C)C)(C(C)(C)C)=N2)C
• Title of publication: Ring Enlargement of <i>N</i>-Phosphanyl-1,2,3,4-tetrahydroquinazolines.
• Authors of publication: Marchenko, Anatoliy; Koidan, Georgyi; Hurieva, Anastasiia N.; Shishkina, Svitlana; Rusanov, Eduard; Kostyuk, Aleksandr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 26.9636 ± 0.0007 Å
• b: 26.9636 ± 0.0007 Å
• c: 9.7516 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7089.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No