Information card for entry 7014466

Structure parameters

• Formula: C15 H18 N O4 P S
• Calculated formula: C15 H18 N O4 P S
• SMILES: P(=O)(OCC)(OCC)c1c(NC(=O)c2sccc2)cccc1
• Title of publication: P=C-N-heterocycles: synthesis of biaryl-type 1,3-benzazaphospholes with ortho-substituted phenyl or 2-heteroaryl groups.
• Authors of publication: Aluri, Bhaskar Reddy; Niaz, Basit; Kindermann, Markus K.; Jones, Peter G.; Heinicke, Joachim
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 211 - 224
• a: 10.432 ± 0.002 Å
• b: 13.442 ± 0.002 Å
• c: 12.006 ± 0.002 Å
• α: 90°
• β: 107.818 ± 0.005°
• γ: 90°
• Cell volume: 1602.8 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No