Information card for entry 1514347

Structure parameters

• Formula: C23 H19 Cl N2 O3 S
• Calculated formula: C23 H19 Cl N2 O3 S
• SMILES: S(=O)(=O)(N1[C@H]2OC(=NC[C@@]2(Cl)c2c1cccc2)c1ccccc1)c1ccc(cc1)C
• Title of publication: Asymmetric Chlorocyclization of Indole-3-yl-benzamides for the Construction of Fused Indolines.
• Authors of publication: Yin, Qin; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2426 - 2429
• a: 8.7575 ± 0.0007 Å
• b: 22.141 ± 0.0017 Å
• c: 10.8356 ± 0.0009 Å
• α: 90°
• β: 91.285 ± 0.002°
• γ: 90°
• Cell volume: 2100.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No