Information card for entry 4022751

Structure parameters

• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: O=C1N(CC2=C1CCc1c2coc1)C
• 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: 7.4907 ± 0.0004 Å
• b: 13.1495 ± 0.0008 Å
• c: 18.5332 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.5 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No