Information card for entry 4023322

Structure parameters

• Formula: C27 H20 Cl N3 O5 S
• Calculated formula: C27 H20 Cl N3 O5 S
• SMILES: Clc1cc2SC3N(C(=C(C(C=3C(=O)c2cc1)c1cc(N(=O)=O)ccc1)C(=O)OCC)N)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: 11.192 ± 0.0009 Å
• b: 11.2077 ± 0.001 Å
• c: 11.2808 ± 0.0011 Å
• α: 61.82 ± 0.008°
• β: 77.894 ± 0.009°
• γ: 70.454 ± 0.009°
• Cell volume: 1173.14 ± 0.18 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No