Information card for entry 4023321

Structure parameters

• Formula: C31 H20 Cl F N2 O3 S
• Calculated formula: C31 H20 Cl F N2 O3 S
• SMILES: Clc1cc2SC3N(C(=O)[C@H](NC(=O)c4ccccc4)[C@@H](C=3C(=O)c2cc1)c1c(F)cccc1)c1ccccc1.Clc1cc2SC3N(C(=O)[C@@H](NC(=O)c4ccccc4)[C@H](C=3C(=O)c2cc1)c1c(F)cccc1)c1ccccc1
• Title of publication: Application of β-(2-Chloroaroyl) Thioacetanilides in Synthesis: An Unusual and Highly Efficient Access to Thiochromeno[2,3-b]pyridine Derivatives
• Authors of publication: Li-Rong Wen; Ji-Hui Sun; Ming Li; En-Tao Sun; Shu-Sheng Zhang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1852 - 1863
• a: 14.4309 ± 0.0014 Å
• b: 18.8615 ± 0.0017 Å
• c: 20.7102 ± 0.0019 Å
• α: 90°
• β: 110.223 ± 0.003°
• γ: 90°
• Cell volume: 5289.6 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No