Information card for entry 4038735

Structure parameters

• Formula: C18 H31 N4 P
• Calculated formula: C18 H31 N4 P
• SMILES: P1(C(C)(C)C)(=Nc2c(CN(CN1N=C)C)cccc2)C(C)(C)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: 7.0785 ± 0.0006 Å
• b: 30.538 ± 0.002 Å
• c: 8.6896 ± 0.0008 Å
• α: 90°
• β: 93.553 ± 0.003°
• γ: 90°
• Cell volume: 1874.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No