Information card for entry 4038733

Structure parameters

• Formula: C23 H34 N5 P
• Calculated formula: C23 H34 N5 P
• SMILES: c12ccccc1CN(CN(/N=N/c1ccccc1)P(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: 7.4743 ± 0.0002 Å
• b: 16.7492 ± 0.0003 Å
• c: 9.742 ± 0.0002 Å
• α: 90°
• β: 111.695 ± 0.001°
• γ: 90°
• Cell volume: 1133.2 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No