Information card for entry 7153583

Structure parameters

• Chemical name: 8-Acetyl-1-aza-9-(3-oxobutyl)-7-phenylbicyclo[4.3.0]nona-2,4,6,8-tetraene
• Formula: C20 H19 N O2
• Calculated formula: C20 H19 N O2
• SMILES: n12c(c(c(c3ccccc3)c1cccc2)C(=O)C)CCC(=O)C
• 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: 9.1844 ± 0.001 Å
• b: 9.6681 ± 0.0011 Å
• c: 10.4799 ± 0.0012 Å
• α: 81.098 ± 0.002°
• β: 65.775 ± 0.002°
• γ: 79.753 ± 0.002°
• Cell volume: 831.62 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No