Information card for entry 1503812

Structure parameters

• Formula: C22 H19 Cl N2 O4
• Calculated formula: C22 H19 Cl N2 O4
• SMILES: Clc1n2c(c(c1c1n3c(c(c1)C(=O)OC)cc(cc3)C)C(=O)OC)cc(cc2)C
• Title of publication: Synthesis of 3-haloindolizines by copper(II) halide mediated direct functionalization of indolizines.
• Authors of publication: Xia, Ji-Bao; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1187 - 1190
• a: 6.8172 ± 0.0007 Å
• b: 10.3242 ± 0.001 Å
• c: 29.214 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2056.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No