Information card for entry 7153747

Structure parameters

• Formula: C19 H14 Cl N O4 S
• Calculated formula: C19 H14 Cl N O4 S
• SMILES: Clc1ccc(C(=C\c2occc2)/C(=O)NS(=O)(=O)c2ccccc2)cc1
• Title of publication: Synthesis of α,β-unsaturated amides and iminocoumarins from N,N-disulfonyl ynamides with aldehydes via the ketenimine intermediate.
• Authors of publication: Yu, Lian; Cao, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 3986 - 3990
• a: 6.4358 ± 0.0003 Å
• b: 12.1826 ± 0.0007 Å
• c: 12.7387 ± 0.0007 Å
• α: 103.653 ± 0.005°
• β: 103.478 ± 0.005°
• γ: 95.006 ± 0.004°
• Cell volume: 933.06 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No