Information card for entry 4027565

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• Title of publication: Synthesis and Structural Investigation of an "Oxazinoquinolinespirohexadienone" That Only Exists as Its Long-Wavelength Ring-Opened Quinonimine Isomer
• Authors of publication: Benjamin J. Pollock; Christos A. Sikes; Ryan P. Ter Louw; Scott R. Hawken; Amy L. Speelman; Eugene J. Lynch; Daniel J. Stanford; Kraig A. Wheeler; Jason G. Gillmore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8689 - 8695
• a: 8.2964 ± 0.0002 Å
• b: 11.3994 ± 0.0003 Å
• c: 9.5886 ± 0.0003 Å
• α: 90°
• β: 90.87 ± 0.001°
• γ: 90°
• Cell volume: 906.73 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No