Information card for entry 7115763

Structure parameters

• Formula: C16 H12 Cl N O S2
• Calculated formula: C16 H12 Cl N O S2
• SMILES: ClC1=C(N(C(=C\c2sccc2)\C1=O)c1ccccc1)SC
• Title of publication: Copper-mediated intramolecular oxidative C-H/N-H cross-coupling of alpha-alkenoyl ketene N,S-acetals to synthesize pyrrolone derivatives
• Authors of publication: Fei Huang; Ping Wu; Liandi Wang; Jiping Chen; Chenglin Sun; Zhengkun Yu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12479
• a: 7.4568 ± 0.0011 Å
• b: 10.4808 ± 0.0016 Å
• c: 10.804 ± 0.003 Å
• α: 110.442 ± 0.003°
• β: 98.772 ± 0.004°
• γ: 103.159 ± 0.002°
• Cell volume: 745.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No