Information card for entry 4022752

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• Title of publication: A New Route to Highly Functionalized Heterocyclic Rings
• Authors of publication: Philip J. Parsons; Alexander J. Waters; Daryl S. Walter; Johnathan Board
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1395 - 1398
• a: 12.7887 ± 0.0013 Å
• b: 5.8349 ± 0.0006 Å
• c: 12.9579 ± 0.0013 Å
• α: 90°
• β: 98.292 ± 0.005°
• γ: 90°
• Cell volume: 956.82 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No