Information card for entry 7110149

Structure parameters

• Formula: C12 H9 N O2
• Calculated formula: C12 H9 N O2
• SMILES: N#Cc1ccccc1C(=C=C)C(=O)OC
• Title of publication: Lewis base-catalyzed reactions of cyclopropenones: novel synthesis of mono- or multi-substituted allenic esters
• Authors of publication: Yuan-Liang Yang; Zhen Zhang; Xiao-Nan Zhang; De Wang; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 115
• a: 8.1053 ± 0.0009 Å
• b: 14.1123 ± 0.0016 Å
• c: 9.2252 ± 0.0011 Å
• α: 90°
• β: 97.664 ± 0.002°
• γ: 90°
• Cell volume: 1045.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No