Information card for entry 1555513

Structure parameters

• Formula: C26 H22 N3 O2 P
• Calculated formula: C26 H22 N3 O2 P
• SMILES: P(=O)(CC1c2n(c3c(cccc3)c2C(=O)N(C#N)C1)C)(c1ccccc1)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: 10.704 ± 0.0007 Å
• b: 21.3272 ± 0.0011 Å
• c: 11.2625 ± 0.0006 Å
• α: 90°
• β: 120.672 ± 0.004°
• γ: 90°
• Cell volume: 2211.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No