Information card for entry 1516326

Structure parameters

• Formula: C10 H12 N O3 P
• Calculated formula: C10 H12 N O3 P
• SMILES: P1(=O)(NC(=O)c2c1c(ccc2)C)OCC
• Title of publication: Metal-Free Azaphosphaannulation of Phosphonamides through Intramolecular Oxidative C-N Bond Formation.
• Authors of publication: Kim, Yea Rin; Cho, Seungyoon; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 3098 - 3101
• a: 7.203 ± 0.0014 Å
• b: 8.501 ± 0.0017 Å
• c: 17.051 ± 0.003 Å
• α: 90°
• β: 90.9 ± 0.03°
• γ: 90°
• Cell volume: 1044 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No