Information card for entry 4031132

Structure parameters

• Formula: C16 H12 Cl N O2
• Calculated formula: C16 H12 Cl N O2
• SMILES: Clc1ccc(c2c(c3n(c2)cccc3)C(=O)OC)cc1
• Title of publication: Synthesis of Indolizines through Oxidative Linkage of C-C and C-N Bonds from 2-Pyridylacetates.
• Authors of publication: Chandra Mohan, Darapaneni; Ravi, Chitrakar; Pappula, Venkatanarayana; Adimurthy, Subbarayappa
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6846 - 6855
• a: 7.635 ± 0.0008 Å
• b: 15.3201 ± 0.0015 Å
• c: 23.135 ± 0.002 Å
• α: 90°
• β: 91.59 ± 0.002°
• γ: 90°
• Cell volume: 2705 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No