Information card for entry 4032586

Structure parameters

• Formula: C25 H18 N O P
• Calculated formula: C25 H18 N O P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)c1nc2c(c3c1cccc3)cccc2
• Title of publication: Synthesis of 6-Phosphorylated Phenanthridines by Mn(II)-Promoted Tandem Reactions of 2-Biaryl Isothiocyanates with Phosphine Oxides.
• Authors of publication: Guo, Wei-Si; Dou, Qian; Hou, Jian; Wen, Li-Rong; Li, Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 7015 - 7022
• a: 13.157 ± 0.003 Å
• b: 8.3944 ± 0.0017 Å
• c: 17.171 ± 0.003 Å
• α: 90°
• β: 90.06 ± 0.03°
• γ: 90°
• Cell volume: 1896.5 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0723
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No