Information card for entry 7153586

Structure parameters

• Chemical name: 8-Acetyl-1-aza-2-Methoxy-7-methyl-9-(3-oxobutyl)bicyclo[4.3.0]nona-2,4,6,8-tetraene
• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: O(c1n2c(CCC(=O)C)c(c(c2ccc1)C)C(=O)C)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: 4.9759 ± 0.0015 Å
• b: 13.292 ± 0.004 Å
• c: 10.625 ± 0.003 Å
• α: 90°
• β: 90.818 ± 0.005°
• γ: 90°
• Cell volume: 702.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No