Information card for entry 1555166

Structure parameters

• Formula: C28 H24 Cl N3 O4 S
• Calculated formula: C28 H24 Cl N3 O4 S
• SMILES: Clc1cccc([C@@H](CC(=O)c2n(C)ccn2)c2oc3c(c2NS(=O)(=O)c2ccc(cc2)C)cccc3)c1
• Title of publication: Chiral-at-metal rhodium(iii) complex catalyzed enantioselective synthesis of C2-substituted benzofuran derivatives
• Authors of publication: Zhang, Haoran; Li, Shiwu; Kang, Qiang; Du, Yu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3683
• a: 9.5954 ± 0.0004 Å
• b: 12.6894 ± 0.0004 Å
• c: 11.2412 ± 0.0004 Å
• α: 90°
• β: 112.927 ± 0.004°
• γ: 90°
• Cell volume: 1260.6 ± 0.09 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No