Information card for entry 7152922

Structure parameters

• Formula: C15 H11 N O
• Calculated formula: C15 H11 N O
• SMILES: O=c1n2c(cc(c1)c1ccccc1)cccc2
• Title of publication: Synthesis of functionalised 4H-quinolizin-4-ones via tandem Horner-Wadsworth-Emmons olefination/cyclisation.
• Authors of publication: Muir, Calum W.; Kennedy, Alan R.; Redmond, Joanna M.; Watson, Allan J. B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 3337 - 3340
• a: 9.014 ± 0.0005 Å
• b: 10.7721 ± 0.0005 Å
• c: 11.3234 ± 0.0007 Å
• α: 90°
• β: 101.481 ± 0.006°
• γ: 90°
• Cell volume: 1077.5 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0769
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No