Information card for entry 7153584

Structure parameters

• Chemical name: 2-Aza-14-oxo-12-phenyltetracyclo[11.4.0.02,11.05,10]heptadeca-1(13),3,5(10),6,8,11-hexaene
• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: n12c(c3c(cc2)cccc3)c(c2c1CCCC2=O)c1ccccc1
• Title of publication: Ketones as electrophiles in two component Baylis-Hillman reaction: a facile one-pot synthesis of substituted indolizines.
• Authors of publication: Basavaiah, Deevi; Veeraraghavaiah, Gorre; Badsara, Satpal Singh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 1551 - 1555
• a: 10.5099 ± 0.0015 Å
• b: 17.731 ± 0.003 Å
• c: 9.3383 ± 0.0013 Å
• α: 90°
• β: 115.207 ± 0.002°
• γ: 90°
• Cell volume: 1574.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No