Information card for entry 7061760

Structure parameters

• Formula: C21 H31 Br N5 O2 P
• Calculated formula: C21 H31 Br N5 O2 P
• SMILES: Brc1ccc(Cn2c3c(c(ccc3)P(=O)(N(CC)CC)N(CC)CC)nn2)cc1.O
• Title of publication: Regioselective transformation of 3-phosphoryl benzyne intermediates to diverse phosphorus-substituted arenes
• Authors of publication: Wang, Jing; Li, Zenghui; You, Gaoqiang; Xu, Liang; Gao, Pin; Rao, Bin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 17049 - 17054
• a: 16.2044 ± 0.0005 Å
• b: 28.6736 ± 0.0009 Å
• c: 21.3349 ± 0.0007 Å
• α: 90°
• β: 107.471 ± 0.001°
• γ: 90°
• Cell volume: 9455.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No