Information card for entry 1502856

Structure parameters

• Formula: C16 H18 N O3 P
• Calculated formula: C16 H18 N O3 P
• SMILES: P1(=O)(Oc2c(cccc2C)C)Oc2c(cccc2CN1)C
• Title of publication: Cobalt(II)-catalyzed intramolecular C-H amination with phosphoryl azides: formation of 6- and 7-membered cyclophosphoramidates.
• Authors of publication: Lu, Hongjian; Tao, Jingran; Jones, Jess E.; Wojtas, Lukasz; Zhang, X. Peter
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1248 - 1251
• a: 8.1176 ± 0.0007 Å
• b: 8.2044 ± 0.0007 Å
• c: 11.2871 ± 0.0009 Å
• α: 86.804 ± 0.006°
• β: 88.979 ± 0.005°
• γ: 76.988 ± 0.005°
• Cell volume: 731.27 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No