Information card for entry 1555512

Structure parameters

• Formula: C26 H22 N3 O2 P
• Calculated formula: C26 H20 N3 O2 P
• SMILES: P(=O)(c1ccccc1)(CC1(c2nc3cc(C#N)ccc3c(=O)n2C=C1)C)c1ccccc1
• Title of publication: Silver(I)-Mediated Phosphorylation/Cyclization Cascade of N-Cyanamide Alkenes for Divergent Access to Quinazolinones and Dihydroisoquinolinones.
• Authors of publication: Zheng, Jing; Zhang, Yan; Wang, Dahai; Cui, Sunliang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1768 - 1771
• a: 11.3945 ± 0.0008 Å
• b: 16.435 ± 0.0011 Å
• c: 12.4553 ± 0.0008 Å
• α: 90°
• β: 107.236 ± 0.0013°
• γ: 90°
• Cell volume: 2227.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No